./iterations/neb0_image01_iter48_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.21 19:31:09
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 4 2.77 11 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.80
19 2.80
4 0.164 0.915 1.000- 2 2.77 12 2.77 3 2.77 6 2.77 9 2.77 8 2.77 32 2.80 26 2.80
23 2.80
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.81
6 0.914 0.165 1.000- 7 2.77 13 2.77 5 2.77 9 2.77 4 2.77 8 2.77 32 2.79 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.80 29 2.80
18 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 32 2.80 30 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 5 2.77 1 2.77 16 2.77 12 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 10 2.77 9 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 9 2.77 3 2.77 10 2.77 14 2.77 16 2.78 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.78 30 2.80 29 2.80
31 2.80
14 0.414 0.415 1.000- 7 2.77 13 2.77 15 2.77 16 2.77 12 2.77 3 2.78 25 2.80 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 16 2.77 14 2.77 13 2.78 31 2.79 21 2.80
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.78 27 2.79 20 2.80
22 2.81
17 0.747 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.77 36 2.77 17 2.77 29 2.77 19 2.77 25 2.77 24 2.77 44 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 17 2.77 21 2.77 18 2.77 26 2.77 41 2.77 23 2.77
25 2.77 1 2.80 3 2.80 2 2.81
20 0.998 0.498 0.080- 24 2.76 34 2.76 36 2.76 22 2.76 27 2.77 28 2.77 18 2.77 17 2.78
35 2.79 16 2.80 5 2.81 10 2.81
21 0.497 0.998 0.079- 23 2.77 38 2.77 19 2.77 37 2.77 31 2.77 39 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.247 0.249 0.080- 33 2.76 24 2.76 39 2.76 20 2.76 27 2.76 31 2.76 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.998 0.079- 21 2.77 45 2.77 24 2.77 39 2.77 19 2.77 46 2.77 32 2.77 26 2.77
22 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.80 35 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 18 2.77 19 2.77 31 2.77 41 2.77 26 2.77
27 2.77 7 2.80 14 2.80 3 2.80
26 0.248 0.748 0.079- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 25 2.77 28 2.78 32 2.78
27 2.78 3 2.79 12 2.79 4 2.80
27 0.247 0.498 0.079- 43 2.76 22 2.76 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.997 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.78 30 2.78 34 2.78
32 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 29 2.77 21 2.77 31 2.77 48 2.77 32 2.78 28 2.78
17 2.78 13 2.80 9 2.80 11 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 30 2.77 25 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.997 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 30 2.78 26 2.78 24 2.78 46 2.78
28 2.78 6 2.79 4 2.80 9 2.80
33 0.330 0.332 0.157- 49 2.73 35 2.74 22 2.76 34 2.76 39 2.78 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.81 51 2.86
34 0.081 0.581 0.157- 35 2.76 20 2.76 33 2.76 27 2.77 53 2.78 40 2.78 43 2.78 36 2.78
28 2.78 47 2.78 55 2.80 51 2.85
35 0.082 0.332 0.158- 33 2.74 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79
57 2.79 20 2.79 51 2.80 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 35 2.77 17 2.77 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.081 0.157- 42 2.76 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78
33 2.78 50 2.80 52 2.81 56 2.81
38 0.581 0.831 0.157- 19 2.76 17 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.76 38 2.77 23 2.77 21 2.77 37 2.77 35 2.77
33 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.581 0.580 0.157- 43 2.77 36 2.77 18 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.582 0.330 0.156- 29 2.75 49 2.76 31 2.76 48 2.76 37 2.76 25 2.77 41 2.77 44 2.78
43 2.79 33 2.79 60 2.82 52 2.83
43 0.331 0.582 0.156- 26 2.76 25 2.76 27 2.76 45 2.76 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.79 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.157- 19 2.76 39 2.76 43 2.76 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.81 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.76 47 2.77 45 2.77 23 2.77 48 2.77 32 2.78
35 2.78 63 2.80 59 2.81 57 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.081 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 30 2.77 32 2.77
37 2.78 54 2.80 59 2.80 52 2.81
49 0.415 0.414 0.233- 65 2.66 66 2.70 33 2.73 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79
50 2.79 53 2.80 51 2.81
50 0.415 0.162 0.236- 61 2.76 56 2.76 57 2.77 52 2.78 49 2.79 39 2.79 37 2.80 33 2.81
51 2.82
51 0.161 0.416 0.238- 67 2.71 68 2.75 58 2.76 55 2.77 57 2.79 35 2.80 49 2.81 53 2.81
50 2.82 34 2.85 33 2.86
52 0.665 0.163 0.236- 54 2.76 56 2.77 59 2.77 49 2.78 50 2.78 60 2.78 48 2.81 37 2.81
42 2.83
53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.78 47 2.78 62 2.78 43 2.79 55 2.80 49 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.78 48 2.80 40 2.81
47 2.82
55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.77 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.914 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.237- 63 2.75 61 2.77 59 2.77 50 2.77 51 2.79 35 2.79 58 2.79 46 2.81
39 2.81
58 0.913 0.414 0.236- 60 2.74 64 2.76 51 2.76 59 2.77 35 2.79 57 2.79 55 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.414 0.236- 58 2.74 59 2.77 64 2.77 49 2.78 62 2.78 52 2.78 41 2.80 44 2.80
42 2.82
61 0.415 0.914 0.236- 62 2.75 50 2.76 57 2.77 64 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.665 0.236- 66 2.71 61 2.75 64 2.75 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.81 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.78 45 2.80 46 2.80
47 2.82
64 0.664 0.664 0.236- 62 2.75 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.514 0.366 0.319- 69 0.99 66 1.57 49 2.66
66 0.423 0.529 0.314- 69 0.98 65 1.57 67 2.40 49 2.70 62 2.71
67 0.251 0.457 0.320- 70 0.99 68 1.56 66 2.40 51 2.71
68 0.093 0.567 0.319- 70 0.99 67 1.56 51 2.75
69 0.418 0.445 0.321- 66 0.98 65 0.99
70 0.158 0.465 0.319- 68 0.99 67 0.99
71 0.565 0.447 0.403-
72 0.307 0.574 0.412-
73 0.438 0.445 0.413-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663723470 0.665013960 0.999881560
0.413979310 0.914776620 0.999742100
0.414001520 0.665120370 0.999924460
0.163874500 0.915037360 0.999633930
0.914020850 0.414818180 0.000160190
0.913836540 0.165073290 0.999874600
0.664067320 0.414832600 0.999745640
0.163912150 0.165165860 0.000214780
0.913681920 0.915156490 0.999669250
0.913711760 0.664901380 0.999961880
0.663911840 0.914875120 0.999726230
0.163834240 0.665074260 0.999886650
0.664172930 0.164750330 0.999827880
0.413998020 0.414778430 0.999831040
0.413832370 0.164758400 0.000098390
0.163796210 0.414765050 0.000113090
0.747436870 0.747792790 0.078906590
0.747575720 0.498041510 0.078950980
0.497595010 0.747974180 0.079111820
0.997996000 0.497669300 0.079515720
0.497357910 0.997910410 0.078933220
0.247364190 0.248599550 0.079766920
0.247716820 0.998185380 0.078825420
0.998341180 0.248664740 0.079484180
0.497688000 0.497845960 0.078690680
0.247503850 0.748210860 0.078716350
0.247414520 0.497832520 0.078965380
0.997425320 0.747737750 0.078711130
0.747739210 0.248113230 0.078946710
0.747250550 0.998307970 0.078880770
0.496873600 0.248127600 0.078928380
0.997347520 0.998775080 0.078658730
0.329806230 0.331626000 0.157256970
0.081147910 0.581122670 0.156969900
0.082066970 0.332115230 0.158489040
0.830748940 0.580922720 0.156831860
0.580782430 0.081410920 0.156746330
0.581229110 0.831037030 0.156692220
0.331025740 0.080583350 0.156948750
0.830977990 0.831666040 0.156336550
0.581477620 0.580351570 0.156777920
0.581818800 0.330189720 0.156173180
0.331199880 0.581972070 0.156061280
0.832045930 0.330605530 0.156706900
0.330540190 0.831626550 0.156544270
0.081077650 0.081826470 0.156758470
0.079946370 0.832700970 0.155923100
0.831199560 0.081429520 0.156747540
0.415109610 0.413808430 0.233383480
0.415172350 0.162182650 0.235986680
0.161225080 0.415987000 0.238380580
0.665367100 0.163065840 0.236250450
0.163604930 0.667819710 0.234430220
0.914214250 0.914826340 0.235942360
0.911781830 0.666571240 0.235425350
0.664407370 0.913989580 0.235994140
0.164802940 0.162881480 0.236530100
0.912815830 0.414275570 0.236418340
0.914709840 0.163883600 0.236164260
0.665684600 0.413871720 0.235885750
0.414710710 0.913775190 0.236106720
0.415338690 0.665222300 0.236001780
0.164685810 0.914505590 0.235851480
0.664310590 0.664182940 0.236164150
0.514461290 0.366397150 0.318844480
0.422516390 0.528983500 0.314450440
0.251184820 0.457416100 0.320492720
0.092876160 0.566653500 0.318985140
0.418033180 0.444914450 0.321324400
0.158211500 0.465319570 0.318601290
0.565433220 0.446797500 0.402763820
0.307366260 0.574314720 0.411967520
0.438067270 0.444800790 0.413186800
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66372347 0.66501396 0.99988156
0.41397931 0.91477662 0.99974210
0.41400152 0.66512037 0.99992446
0.16387450 0.91503736 0.99963393
0.91402085 0.41481818 0.00016019
0.91383654 0.16507329 0.99987460
0.66406732 0.41483260 0.99974564
0.16391215 0.16516586 0.00021478
0.91368192 0.91515649 0.99966925
0.91371176 0.66490138 0.99996188
0.66391184 0.91487512 0.99972623
0.16383424 0.66507426 0.99988665
0.66417293 0.16475033 0.99982788
0.41399802 0.41477843 0.99983104
0.41383237 0.16475840 0.00009839
0.16379621 0.41476505 0.00011309
0.74743687 0.74779279 0.07890659
0.74757572 0.49804151 0.07895098
0.49759501 0.74797418 0.07911182
0.99799600 0.49766930 0.07951572
0.49735791 0.99791041 0.07893322
0.24736419 0.24859955 0.07976692
0.24771682 0.99818538 0.07882542
0.99834118 0.24866474 0.07948418
0.49768800 0.49784596 0.07869068
0.24750385 0.74821086 0.07871635
0.24741452 0.49783252 0.07896538
0.99742532 0.74773775 0.07871113
0.74773921 0.24811323 0.07894671
0.74725055 0.99830797 0.07888077
0.49687360 0.24812760 0.07892838
0.99734752 0.99877508 0.07865873
0.32980623 0.33162600 0.15725697
0.08114791 0.58112267 0.15696990
0.08206697 0.33211523 0.15848904
0.83074894 0.58092272 0.15683186
0.58078243 0.08141092 0.15674633
0.58122911 0.83103703 0.15669222
0.33102574 0.08058335 0.15694875
0.83097799 0.83166604 0.15633655
0.58147762 0.58035157 0.15677792
0.58181880 0.33018972 0.15617318
0.33119988 0.58197207 0.15606128
0.83204593 0.33060553 0.15670690
0.33054019 0.83162655 0.15654427
0.08107765 0.08182647 0.15675847
0.07994637 0.83270097 0.15592310
0.83119956 0.08142952 0.15674754
0.41510961 0.41380843 0.23338348
0.41517235 0.16218265 0.23598668
0.16122508 0.41598700 0.23838058
0.66536710 0.16306584 0.23625045
0.16360493 0.66781971 0.23443022
0.91421425 0.91482634 0.23594236
0.91178183 0.66657124 0.23542535
0.66440737 0.91398958 0.23599414
0.16480294 0.16288148 0.23653010
0.91281583 0.41427557 0.23641834
0.91470984 0.16388360 0.23616426
0.66568460 0.41387172 0.23588575
0.41471071 0.91377519 0.23610672
0.41533869 0.66522230 0.23600178
0.16468581 0.91450559 0.23585148
0.66431059 0.66418294 0.23616415
0.51446129 0.36639715 0.31884448
0.42251639 0.52898350 0.31445044
0.25118482 0.45741610 0.32049272
0.09287616 0.56665350 0.31898514
0.41803318 0.44491445 0.32132440
0.15821150 0.46531957 0.31860129
0.56543322 0.44679750 0.40276382
0.30736626 0.57431472 0.41196752
0.43806727 0.44480079 0.41318680
position of ions in cartesian coordinates (Angst):
11.04510694 6.38515601 29.04896976
9.66076524 8.78326138 29.04491811
8.27705462 6.38617771 29.05021611
6.88932371 8.78576489 29.04177551
12.43318115 3.98289202 0.00465391
11.04668949 1.58495727 29.04876756
9.66205138 3.98303047 29.04502096
2.73286619 1.58584608 0.00623988
15.20302372 8.78690872 29.04280165
13.81607794 6.38407507 29.05130325
12.43228815 8.78420713 29.04445705
5.50321948 6.38573498 29.04911764
8.27690379 1.58185636 29.04741023
6.88925786 3.98251036 29.04750203
5.50144786 1.58193384 0.00285847
4.11522133 3.98238189 0.00328554
12.43210928 7.17995999 2.29242666
11.04916504 4.78196389 2.29371630
9.66314318 7.18170161 2.29838909
13.82348622 4.77839010 2.31012336
11.04602340 9.58147352 2.29320033
4.12060105 2.38693773 2.31742132
8.27980197 9.58411366 2.29006848
12.44696895 2.38756365 2.30920704
8.27760095 4.78008631 2.28615396
6.89171961 7.18397411 2.28689973
5.50276949 4.77995726 2.29413465
15.20340103 7.17943152 2.28674808
9.66551279 2.38226831 2.29359224
13.81876187 9.58529071 2.29167653
6.88427061 2.38240628 2.29305971
16.59415128 9.58977569 2.28522573
5.49488062 3.18411924 4.56869408
4.12110302 5.57967070 4.56035401
2.75093233 3.18881660 4.60448869
12.43074600 5.57775087 4.55634361
6.89037385 0.78166994 4.55385876
11.05084079 7.97923263 4.55228673
4.11675891 0.77372400 4.55973955
13.82326844 7.98527209 4.54195366
9.66393375 5.57226696 4.55477653
8.28095675 3.17032875 4.53720737
6.89811273 5.58782625 4.53395641
11.05750485 3.17432116 4.55271322
8.27474586 7.98489292 4.54798843
1.35250069 0.78565986 4.55421146
5.50239332 7.99520901 4.52994194
9.66682655 0.78184853 4.55389391
6.89620480 3.97319687 6.78035272
5.50202554 1.55720268 6.85598195
4.09348929 3.99411449 6.92553052
8.28080554 1.56568266 6.86364511
5.51589641 6.41209552 6.81076304
15.20709544 8.78373877 6.85469435
13.80393778 6.40010829 6.83967396
12.43287309 8.77570459 6.85619869
2.73007895 1.56391252 6.87176962
12.41681328 3.97768213 6.86852272
11.04977669 1.57353442 6.86114108
9.67465541 3.97380455 6.85304969
9.66332282 8.77364611 6.85946941
8.29244473 6.38715639 6.85642065
6.89537079 8.78065908 6.85205407
11.04700956 6.37717694 6.86113789
7.73488486 3.51797572 9.26320079
7.61679024 5.07905454 9.13554334
5.32052403 4.39189752 9.31108614
4.17092384 5.44074443 9.26728730
7.10105279 4.27186246 9.33524845
4.33355065 4.46778298 9.25613554
8.74570083 4.28994264 11.70125993
6.59142364 5.51430392 11.96864960
7.32253866 4.27077115 12.00407262
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4694 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4216138E+04 (-0.2538030E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.141395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010529 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169634
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400735.70825160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18935169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00190693
eigenvalues EBANDS = 2463.13265327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.13841443 eV
energy without entropy = 4216.14032136 energy(sigma->0) = 4216.13905007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4322565E+04 (-0.3929357E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.141395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010529 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169634
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400735.70825160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18935169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00120006
eigenvalues EBANDS = -1859.43330059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.42683256 eV
energy without entropy = -106.42563250 energy(sigma->0) = -106.42643254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10208
total energy-change (2. order) :-0.3210165E+03 (-0.3000125E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.141395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010529 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169634
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400735.70825160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18935169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00979116
eigenvalues EBANDS = -2180.46081225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.44335300 eV
energy without entropy = -427.45314416 energy(sigma->0) = -427.44661672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8443930E+01 (-0.8346129E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.141395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010529 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169634
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400735.70825160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18935169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01203223
eigenvalues EBANDS = -2188.90698370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.88728337 eV
energy without entropy = -435.89931560 energy(sigma->0) = -435.89129411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2904968E+00 (-0.2897219E+00)
number of electron 674.0000008 magnetization 69.8733280
augmentation part 188.3645543 magnetization 53.6341870
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000148 electrons x Angstroem
Tr[quadrupol] -14406.141395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99328E+01 rms(broyden)= 0.99324E+01
rms(prec ) = 0.10008E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64169634
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400735.70825160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.18935169
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01204891
eigenvalues EBANDS = -2189.19749715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.17778014 eV
energy without entropy = -436.18982906 energy(sigma->0) = -436.18179645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4739443E+02 (-0.1106308E+02)
number of electron 674.0000009 magnetization 67.0677334
augmentation part 199.3654273 magnetization 50.4816945
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.786305 electrons x Angstroem
Tr[quadrupol] -14393.470913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018088 eV
added-field ion interaction 37.307959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71764E+01 rms(broyden)= 0.71758E+01
rms(prec ) = 0.76657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.94209663
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -399882.04195871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68649955
PAW double counting = 52059.47942423 -50351.23146450
entropy T*S EENTRO = 0.01899222
eigenvalues EBANDS = -2947.66988868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.78335129 eV
energy without entropy = -388.80234351 energy(sigma->0) = -388.78968203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11229
total energy-change (2. order) :-0.3864980E+03 (-0.4095606E+02)
number of electron 674.0000008 magnetization 65.4790414
augmentation part 182.1827668 magnetization 47.8203622
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.208604 electrons x Angstroem
Tr[quadrupol] -14405.458287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.127694 eV
added-field ion interaction -239.008390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14514E+02 rms(broyden)= 0.14514E+02
rms(prec ) = 0.19440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6177
1.0796 0.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1113.51614163
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400730.32389115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.85186493
PAW double counting = 56048.60886504 -54374.01860866
entropy T*S EENTRO = 0.00345478
eigenvalues EBANDS = -2166.95213052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -775.28135599 eV
energy without entropy = -775.28481077 energy(sigma->0) = -775.28250758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10077
total energy-change (2. order) : 0.2773292E+03 (-0.1123264E+02)
number of electron 674.0000008 magnetization 62.7210409
augmentation part 196.1810275 magnetization 50.2276305
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 2.528176 electrons x Angstroem
Tr[quadrupol] -14408.731656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.186990 eV
added-field ion interaction 97.325451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90997E+01 rms(broyden)= 0.90994E+01
rms(prec ) = 0.10324E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6335
1.4088 0.3308 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1450.79068664
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400445.62057233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.05010328
PAW double counting = 58009.14656371 -56359.12978107
entropy T*S EENTRO = -0.01351960
eigenvalues EBANDS = -2487.20858576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.95215717 eV
energy without entropy = -497.93863757 energy(sigma->0) = -497.94765063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.8521980E+02 (-0.6656347E+01)
number of electron 674.0000009 magnetization 60.3826620
augmentation part 200.9146472 magnetization 48.3378939
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.139680 electrons x Angstroem
Tr[quadrupol] -14386.545806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000571 eV
added-field ion interaction -6.210667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55004E+01 rms(broyden)= 0.55003E+01
rms(prec ) = 0.71857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
1.6947 0.6181 0.3887 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.44098730
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -399825.06209400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.35543209
PAW double counting = 60692.66956896 -59071.58017706
entropy T*S EENTRO = -0.00100724
eigenvalues EBANDS = -2894.58801961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73236158 eV
energy without entropy = -412.73135434 energy(sigma->0) = -412.73202583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) : 0.1394220E+02 (-0.4183057E+01)
number of electron 674.0000009 magnetization 58.6974397
augmentation part 199.9607618 magnetization 44.0152575
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -2.327120 electrons x Angstroem
Tr[quadrupol] -14410.759184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.158431 eV
added-field ion interaction -89.585535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44833E+01 rms(broyden)= 0.44827E+01
rms(prec ) = 0.64452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
1.8430 0.6533 0.4439 0.3829 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1263.90825965
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400446.69665656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83738707
PAW double counting = 61161.52973437 -59533.34105123
entropy T*S EENTRO = -0.02267902
eigenvalues EBANDS = -2183.03810834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.79016609 eV
energy without entropy = -398.76748707 energy(sigma->0) = -398.78260642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) : 0.6736765E+01 (-0.2501896E+01)
number of electron 674.0000009 magnetization 56.9072020
augmentation part 199.3289836 magnetization 41.0278274
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.643125 electrons x Angstroem
Tr[quadrupol] -14424.448447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012100 eV
added-field ion interaction -26.676784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46582E+01 rms(broyden)= 0.46579E+01
rms(prec ) = 0.59140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
2.1481 0.7377 0.4231 0.4231 0.1290 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.96334155
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400694.51868427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70644794
PAW double counting = 61614.26578960 -59987.33031131
entropy T*S EENTRO = -0.00724923
eigenvalues EBANDS = -1993.16568288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.05340064 eV
energy without entropy = -392.04615141 energy(sigma->0) = -392.05098423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9973
total energy-change (2. order) : 0.1551282E+02 (-0.7940837E+00)
number of electron 674.0000009 magnetization 55.9165121
augmentation part 200.3959810 magnetization 39.8430145
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.074823 electrons x Angstroem
Tr[quadrupol] -14416.467516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 3.326894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29930E+01 rms(broyden)= 0.29921E+01
rms(prec ) = 0.38115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.0801 0.6194 0.6194 0.3837 0.3837 0.1278 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.97895526
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400501.30971591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90716272
PAW double counting = 62370.05067936 -60752.49837846
entropy T*S EENTRO = 0.00954641
eigenvalues EBANDS = -2190.71178091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.54058356 eV
energy without entropy = -376.55012997 energy(sigma->0) = -376.54376570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.7083730E+00 (-0.3255587E+00)
number of electron 674.0000009 magnetization 55.3055084
augmentation part 200.8263298 magnetization 39.3400955
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.282035 electrons x Angstroem
Tr[quadrupol] -14411.387205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002327 eV
added-field ion interaction 9.174338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24579E+01 rms(broyden)= 0.24578E+01
rms(prec ) = 0.31800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
2.0924 0.5617 0.4677 0.4677 0.4163 0.4163 0.1281 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82423651
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400385.22784621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.47832895
PAW double counting = 62187.19083693 -60568.65290951
entropy T*S EENTRO = -0.00096250
eigenvalues EBANDS = -2311.47684275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.83221060 eV
energy without entropy = -375.83124810 energy(sigma->0) = -375.83188977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10110
total energy-change (2. order) : 0.1485514E+01 (-0.1292604E+00)
number of electron 674.0000009 magnetization 53.9461063
augmentation part 200.9143544 magnetization 38.1895068
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.306833 electrons x Angstroem
Tr[quadrupol] -14408.418086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002754 eV
added-field ion interaction 8.150052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16632E+01 rms(broyden)= 0.16632E+01
rms(prec ) = 0.20306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
2.1306 0.7060 0.7060 0.6101 0.4159 0.4159 0.1280 0.2329 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79952356
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400327.92079756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.99394022
PAW double counting = 62190.74237994 -60572.29602897
entropy T*S EENTRO = -0.01317375
eigenvalues EBANDS = -2364.68548797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.34669657 eV
energy without entropy = -374.33352282 energy(sigma->0) = -374.34230532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10449
total energy-change (2. order) :-0.2420848E+01 (-0.1230968E+00)
number of electron 674.0000009 magnetization 52.2126429
augmentation part 201.0327026 magnetization 36.4537228
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.384490 electrons x Angstroem
Tr[quadrupol] -14403.254765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004325 eV
added-field ion interaction 9.065593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11804E+01 rms(broyden)= 0.11803E+01
rms(prec ) = 0.12562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
2.1099 0.8655 0.8655 0.5402 0.5402 0.3643 0.3643 0.1280 0.2355 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.71349393
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400224.96313260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.06479755
PAW double counting = 62262.37673953 -60644.69639984
entropy T*S EENTRO = -0.00713893
eigenvalues EBANDS = -2467.28885245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.76754485 eV
energy without entropy = -376.76040592 energy(sigma->0) = -376.76516521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.4975775E+01 (-0.1032372E+00)
number of electron 674.0000009 magnetization 49.3809335
augmentation part 201.0405865 magnetization 33.9128006
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.489807 electrons x Angstroem
Tr[quadrupol] -14401.405927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007019 eV
added-field ion interaction 27.624151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12950E+01 rms(broyden)= 0.12949E+01
rms(prec ) = 0.15426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
1.9610 1.0889 1.0889 0.6682 0.6682 0.3693 0.3693 0.3463 0.1280 0.2413
0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.26935819
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400183.91727011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.10208191
PAW double counting = 62219.05060800 -60600.24044198
entropy T*S EENTRO = -0.01138635
eigenvalues EBANDS = -2530.02921770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.74332007 eV
energy without entropy = -381.73193372 energy(sigma->0) = -381.73952462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) :-0.5445470E+01 (-0.1905405E+00)
number of electron 674.0000009 magnetization 46.9253118
augmentation part 200.6651565 magnetization 32.0857903
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.603765 electrons x Angstroem
Tr[quadrupol] -14401.757159
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010664 eV
added-field ion interaction 39.455376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99712E+00 rms(broyden)= 0.99710E+00
rms(prec ) = 0.11069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
1.7738 1.7738 0.9708 0.6934 0.6934 0.5753 0.3683 0.3683 0.1280 0.2479
0.2261 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.09693744
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400200.88700689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.90205931
PAW double counting = 62083.26279681 -60461.30681382
entropy T*S EENTRO = -0.00301593
eigenvalues EBANDS = -2530.28669496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.18879007 eV
energy without entropy = -387.18577414 energy(sigma->0) = -387.18778476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10749
total energy-change (2. order) :-0.3800058E+01 (-0.1003739E+00)
number of electron 674.0000009 magnetization 44.7164022
augmentation part 200.5025955 magnetization 30.2967261
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.711697 electrons x Angstroem
Tr[quadrupol] -14401.870079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014818 eV
added-field ion interaction 50.755501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68151E+00 rms(broyden)= 0.68148E+00
rms(prec ) = 0.71950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6706
1.9467 1.9467 0.6719 0.6719 0.7881 0.7881 0.3795 0.3795 0.3590 0.1280
0.2381 0.2381 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.39290805
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400203.51462772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.30150294
PAW double counting = 62057.72424562 -60434.71912457
entropy T*S EENTRO = -0.00921864
eigenvalues EBANDS = -2541.19748153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.98884788 eV
energy without entropy = -390.97962925 energy(sigma->0) = -390.98577500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10515
total energy-change (2. order) :-0.3214354E+01 (-0.5217507E-01)
number of electron 674.0000009 magnetization 41.6042890
augmentation part 200.4934645 magnetization 27.8159603
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.769191 electrons x Angstroem
Tr[quadrupol] -14400.980367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017309 eV
added-field ion interaction 52.560763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66326E+00 rms(broyden)= 0.66325E+00
rms(prec ) = 0.74229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
2.1163 2.1163 0.8851 0.8851 0.7086 0.7086 0.6371 0.3838 0.3838 0.1280
0.3143 0.2414 0.2263 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.19567946
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400187.66445766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.99997937
PAW double counting = 62088.02115492 -60465.30066990
entropy T*S EENTRO = -0.01282450
eigenvalues EBANDS = -2559.47501111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.20320145 eV
energy without entropy = -394.19037695 energy(sigma->0) = -394.19892662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11493
total energy-change (2. order) :-0.3568645E+01 (-0.9942276E-01)
number of electron 674.0000009 magnetization 38.1689323
augmentation part 200.4924492 magnetization 25.4488400
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.768173 electrons x Angstroem
Tr[quadrupol] -14400.489063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017263 eV
added-field ion interaction 52.491194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76442E+00 rms(broyden)= 0.76441E+00
rms(prec ) = 0.91109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
2.2907 2.2907 1.0711 1.0711 0.6966 0.6966 0.6322 0.3769 0.3769 0.3815
0.1280 0.2959 0.2363 0.2257 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.12615591
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400177.90458356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.61442468
PAW double counting = 62091.14435750 -60468.68999813
entropy T*S EENTRO = -0.01528394
eigenvalues EBANDS = -2570.07986712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.77184669 eV
energy without entropy = -397.75656275 energy(sigma->0) = -397.76675204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11959
total energy-change (2. order) :-0.2958228E+01 (-0.1131470E+00)
number of electron 674.0000009 magnetization 35.1103798
augmentation part 200.4254384 magnetization 23.7028648
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.741898 electrons x Angstroem
Tr[quadrupol] -14400.685301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016102 eV
added-field ion interaction 46.268688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75825E+00 rms(broyden)= 0.75824E+00
rms(prec ) = 0.90632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
2.4879 2.4879 1.2166 1.2166 0.6726 0.6726 0.5900 0.5900 0.3770 0.3770
0.1280 0.3241 0.1830 0.2342 0.2342 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.90481121
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400187.43378586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.63151907
PAW double counting = 62058.62838158 -60436.09127289
entropy T*S EENTRO = -0.01622873
eigenvalues EBANDS = -2555.38644715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.73007481 eV
energy without entropy = -400.71384608 energy(sigma->0) = -400.72466523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11707
total energy-change (2. order) :-0.2520794E+01 (-0.8185930E-01)
number of electron 674.0000009 magnetization 29.0912581
augmentation part 200.3149744 magnetization 18.8485925
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.658372 electrons x Angstroem
Tr[quadrupol] -14401.598270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012681 eV
added-field ion interaction 39.095244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65670E+00 rms(broyden)= 0.65669E+00
rms(prec ) = 0.78282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
3.8353 2.4351 1.3818 1.3818 0.6773 0.6773 0.6840 0.6840 0.3790 0.3790
0.4022 0.1280 0.2945 0.2407 0.2259 0.1830 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.73478911
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400209.48791832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.74035603
PAW double counting = 61992.58501675 -60369.63922267
entropy T*S EENTRO = -0.01765158
eigenvalues EBANDS = -2527.19918597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.25086869 eV
energy without entropy = -403.23321711 energy(sigma->0) = -403.24498483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13072
total energy-change (2. order) :-0.4358214E+01 (-0.2196816E+00)
number of electron 674.0000009 magnetization 26.0108288
augmentation part 200.0776758 magnetization 18.2125926
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.399587 electrons x Angstroem
Tr[quadrupol] -14403.892226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004671 eV
added-field ion interaction 18.959269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63330E+00 rms(broyden)= 0.63329E+00
rms(prec ) = 0.75616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8533
4.5126 2.5010 1.4231 1.4231 0.6830 0.6830 0.6729 0.6729 0.4917 0.3790
0.3790 0.1280 0.2945 0.2788 0.2310 0.2310 0.1829 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.60682329
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400262.81088678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44384995
PAW double counting = 61846.93305898 -60223.12826537
entropy T*S EENTRO = -0.02255816
eigenvalues EBANDS = -2455.66405249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.60908261 eV
energy without entropy = -407.58652446 energy(sigma->0) = -407.60156323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11715
total energy-change (2. order) :-0.2011086E+01 (-0.5633975E-01)
number of electron 674.0000009 magnetization 24.8945783
augmentation part 199.9737774 magnetization 18.5322531
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.214802 electrons x Angstroem
Tr[quadrupol] -14405.489272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001350 eV
added-field ion interaction 8.909985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62528E+00 rms(broyden)= 0.62527E+00
rms(prec ) = 0.75286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
4.5172 2.5034 1.4238 1.4238 0.6831 0.6831 0.6720 0.6720 0.4920 0.3790
0.3790 0.1280 0.2933 0.2791 0.2309 0.2309 0.1829 0.1930 0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.56086036
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400294.28949272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82222053
PAW double counting = 61767.96451911 -60143.79853396
entropy T*S EENTRO = -0.02211300
eigenvalues EBANDS = -2414.89057655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62016827 eV
energy without entropy = -409.59805527 energy(sigma->0) = -409.61279727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10643
total energy-change (2. order) :-0.5089123E+00 (-0.8997061E-02)
number of electron 674.0000009 magnetization 24.1829059
augmentation part 199.9507605 magnetization 18.3334471
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.175610 electrons x Angstroem
Tr[quadrupol] -14406.644799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000902 eV
added-field ion interaction 14.095693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58269E+00 rms(broyden)= 0.58269E+00
rms(prec ) = 0.69021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7877
4.5035 2.4959 1.4205 1.4205 0.6833 0.6833 0.6745 0.6745 0.2361 0.5059
0.3791 0.3791 0.1280 0.2912 0.2912 0.2311 0.2311 0.1828 0.1947 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.74701600
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400307.00642316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37867163
PAW double counting = 61740.37319196 -60116.12946166
entropy T*S EENTRO = -0.02340082
eigenvalues EBANDS = -2407.50162248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.12908057 eV
energy without entropy = -410.10567974 energy(sigma->0) = -410.12128029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.4227584E+00 (-0.3593439E-02)
number of electron 674.0000009 magnetization 23.1971673
augmentation part 199.9406846 magnetization 17.7049473
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.162400 electrons x Angstroem
Tr[quadrupol] -14407.265302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction 16.427115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57056E+00 rms(broyden)= 0.57056E+00
rms(prec ) = 0.66562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
4.4808 2.4850 1.4145 1.4145 0.6600 0.6844 0.6844 0.6736 0.6736 0.5277
0.3793 0.3793 0.1280 0.2890 0.2890 0.2299 0.2299 0.1829 0.1927 0.2121
0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.07856899
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400314.18286029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.98506741
PAW double counting = 61726.18108132 -60101.92996190
entropy T*S EENTRO = -0.02307192
eigenvalues EBANDS = -2402.69361049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.55183892 eV
energy without entropy = -410.52876700 energy(sigma->0) = -410.54414828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.5053576E+00 (-0.3846421E-02)
number of electron 674.0000009 magnetization 24.3642071
augmentation part 199.9294971 magnetization 19.3601657
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.059096 electrons x Angstroem
Tr[quadrupol] -14407.371570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 4.038203 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62015E+00 rms(broyden)= 0.62015E+00
rms(prec ) = 0.74528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
4.4181 2.4475 1.6572 1.3967 1.3967 0.6881 0.6881 0.6607 0.6607 0.4993
0.4993 0.3776 0.3776 0.4303 0.1280 0.2994 0.2569 0.2345 0.2289 0.1829
0.1919 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.69032637
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400322.14470956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.57845962
PAW double counting = 61708.65350856 -60084.40856562
entropy T*S EENTRO = -0.01906159
eigenvalues EBANDS = -2382.44010227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05719653 eV
energy without entropy = -411.03813494 energy(sigma->0) = -411.05084267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) : 0.6035608E+00 (-0.2717582E-02)
number of electron 674.0000009 magnetization 27.2271618
augmentation part 199.9484519 magnetization 21.6103773
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.141399 electrons x Angstroem
Tr[quadrupol] -14406.980931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000585 eV
added-field ion interaction 13.459051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62300E+00 rms(broyden)= 0.62300E+00
rms(prec ) = 0.75203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
4.6005 3.4959 2.4529 1.3911 1.3911 0.8018 0.8018 0.6833 0.6833 0.6668
0.6668 0.4792 0.3786 0.3786 0.1280 0.3140 0.3140 0.2434 0.2434 0.2256
0.1830 0.1912 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.11069189
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400311.79758773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.15870643
PAW double counting = 61727.58218443 -60103.38536214
entropy T*S EENTRO = -0.02093041
eigenvalues EBANDS = -2402.13428612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.45363570 eV
energy without entropy = -410.43270529 energy(sigma->0) = -410.44665890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13355
total energy-change (2. order) : 0.5457466E+00 (-0.1285752E-01)
number of electron 674.0000009 magnetization 31.2012554
augmentation part 199.9899259 magnetization 24.0589843
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.223180 electrons x Angstroem
Tr[quadrupol] -14405.522608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001457 eV
added-field ion interaction 23.906977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75557E+00 rms(broyden)= 0.75557E+00
rms(prec ) = 0.96431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
6.5171 5.1211 2.5179 1.4144 1.4144 0.9790 0.9790 0.6796 0.6796 0.6520
0.6520 0.5790 0.3785 0.3785 0.1280 0.3224 0.3224 0.2786 0.2458 0.2387
0.2265 0.1830 0.1913 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.55774569
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400288.92806287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98316525
PAW double counting = 61747.42744859 -60123.30319218
entropy T*S EENTRO = -0.02137179
eigenvalues EBANDS = -2435.65656979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90788913 eV
energy without entropy = -409.88651735 energy(sigma->0) = -409.90076520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14251
total energy-change (2. order) : 0.1125183E+01 (-0.1516266E-01)
number of electron 674.0000009 magnetization 33.1459590
augmentation part 200.0034583 magnetization 24.0137657
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.236850 electrons x Angstroem
Tr[quadrupol] -14403.693230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001641 eV
added-field ion interaction 16.891217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84864E+00 rms(broyden)= 0.84863E+00
rms(prec ) = 0.11060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0788
7.9837 5.0999 2.5400 1.4245 1.4245 0.9972 0.9972 0.6790 0.6790 0.6643
0.6643 0.5757 0.3785 0.3785 0.3275 0.3275 0.1280 0.2906 0.2488 0.2380
0.2266 0.1829 0.1915 0.1688 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.54180138
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400271.98093465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.60429871
PAW double counting = 61765.23744078 -60141.08292640
entropy T*S EENTRO = -0.01810444
eigenvalues EBANDS = -2446.11722920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78270584 eV
energy without entropy = -408.76460140 energy(sigma->0) = -408.77667103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) : 0.4648496E+00 (-0.2757885E-02)
number of electron 674.0000009 magnetization 22.2907076
augmentation part 199.9935962 magnetization 12.5085028
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.269062 electrons x Angstroem
Tr[quadrupol] -14402.918521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002118 eV
added-field ion interaction 14.371800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84339E+00 rms(broyden)= 0.84339E+00
rms(prec ) = 0.10887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
6.6487 2.9332 2.4157 1.5913 1.4220 1.4220 1.0284 1.0284 0.6806 0.6806
0.6736 0.6157 0.6157 0.3784 0.3784 0.3468 0.3468 0.1280 0.2997 0.2457
0.2409 0.2264 0.1830 0.1904 0.1956 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.02190758
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400265.38467263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.18328965
PAW double counting = 61780.66214505 -60156.47270026
entropy T*S EENTRO = -0.01151206
eigenvalues EBANDS = -2450.34926151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.31785620 eV
energy without entropy = -408.30634415 energy(sigma->0) = -408.31401885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16142
total energy-change (2. order) :-0.2965345E+01 (-0.9340915E-01)
number of electron 674.0000009 magnetization 15.5080695
augmentation part 199.9547950 magnetization 10.4897559
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.138350 electrons x Angstroem
Tr[quadrupol] -14407.260414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000560 eV
added-field ion interaction -4.500411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10361E+01 rms(broyden)= 0.10361E+01
rms(prec ) = 0.13391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0382
7.4803 3.1522 3.1522 2.4119 1.4221 1.4221 1.0637 1.0637 0.6804 0.6804
0.6485 0.5888 0.5888 0.3784 0.3784 0.4221 0.3766 0.1280 0.3007 0.2662
0.2403 0.2403 0.2261 0.1912 0.1830 0.1688 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15125439
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400326.08932962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.25410886
PAW double counting = 61664.62029826 -60040.49134897
entropy T*S EENTRO = -0.00290599
eigenvalues EBANDS = -2370.75822623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28320134 eV
energy without entropy = -411.28029535 energy(sigma->0) = -411.28223267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15042
total energy-change (2. order) :-0.3359112E+00 (-0.2716594E-01)
number of electron 674.0000009 magnetization 3.0002067
augmentation part 199.8795969 magnetization 0.1764708
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.344197 electrons x Angstroem
Tr[quadrupol] -14410.544686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003466 eV
added-field ion interaction -6.061635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82433E+00 rms(broyden)= 0.82431E+00
rms(prec ) = 0.10518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
11.0697 3.7227 3.7227 2.3286 1.4381 1.4381 1.0211 1.0211 0.6805 0.6805
0.6436 0.6436 0.4911 0.4911 0.3785 0.3785 0.4331 0.1280 0.3177 0.3177
0.2834 0.2423 0.2423 0.2263 0.1916 0.1683 0.1829 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.58712496
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400371.99349782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.70370548
PAW double counting = 61594.30797242 -59969.94635268
entropy T*S EENTRO = -0.00659876
eigenvalues EBANDS = -2323.30441413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61911256 eV
energy without entropy = -411.61251380 energy(sigma->0) = -411.61691297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16174
total energy-change (2. order) :-0.2210535E+01 (-0.6695973E-01)
number of electron 674.0000009 magnetization 4.7966175
augmentation part 199.4626493 magnetization 3.9622377
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.625495 electrons x Angstroem
Tr[quadrupol] -14416.015548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011446 eV
added-field ion interaction -12.881804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74236E+00 rms(broyden)= 0.74134E+00
rms(prec ) = 0.90276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
11.3405 3.5728 3.5728 2.3358 1.4622 1.4622 0.9598 0.9598 0.6800 0.6800
0.6904 0.5928 0.5928 0.4077 0.4077 0.3778 0.3778 0.3364 0.3364 0.1280
0.2887 0.2451 0.2395 0.2265 0.1830 0.1944 0.1892 0.1680 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.75897581
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400440.19348155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40236148
PAW double counting = 61499.72394984 -59875.20517793
entropy T*S EENTRO = 0.00873866
eigenvalues EBANDS = -2248.35796231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82964804 eV
energy without entropy = -413.83838670 energy(sigma->0) = -413.83256093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12089
total energy-change (2. order) :-0.3194252E+00 (-0.5862605E-02)
number of electron 674.0000009 magnetization 3.1691894
augmentation part 199.9027836 magnetization 2.5319286
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.512490 electrons x Angstroem
Tr[quadrupol] -14414.760206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007684 eV
added-field ion interaction -10.554522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48007E+00 rms(broyden)= 0.47914E+00
rms(prec ) = 0.55565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
13.0570 3.3231 3.3231 2.1923 1.5223 1.5223 0.8459 0.8459 0.6791 0.6791
0.7369 0.7369 0.6064 0.5223 0.5223 0.3784 0.3784 0.3655 0.3655 0.1280
0.3010 0.2631 0.2417 0.2417 0.2266 0.1919 0.1919 0.1829 0.1680 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.09001985
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400412.68000174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98310576
PAW double counting = 61498.08969325 -59873.57281319
entropy T*S EENTRO = 0.00533789
eigenvalues EBANDS = -2278.09736302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14907323 eV
energy without entropy = -414.15441112 energy(sigma->0) = -414.15085253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12574
total energy-change (2. order) :-0.5837750E+00 (-0.6273469E-02)
number of electron 674.0000009 magnetization 4.4757531
augmentation part 199.8011448 magnetization 4.0921702
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.593412 electrons x Angstroem
Tr[quadrupol] -14416.592778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010302 eV
added-field ion interaction -12.221070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38445E+00 rms(broyden)= 0.38442E+00
rms(prec ) = 0.42288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
13.5571 3.3834 3.3834 2.0292 1.6619 1.6619 0.9652 0.9652 0.9165 0.9165
0.6813 0.6813 0.6250 0.5594 0.5594 0.5155 0.3785 0.3785 0.3702 0.3080
0.3080 0.1280 0.2459 0.2459 0.2284 0.2284 0.2012 0.1912 0.1682 0.1829
0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42085344
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400440.34546669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31309557
PAW double counting = 61548.17135004 -59924.27223082
entropy T*S EENTRO = 0.00368939
eigenvalues EBANDS = -2248.05708714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.73284825 eV
energy without entropy = -414.73653764 energy(sigma->0) = -414.73407804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13481
total energy-change (2. order) :-0.9914630E+00 (-0.8582301E-02)
number of electron 674.0000009 magnetization 5.3976278
augmentation part 199.4082110 magnetization 4.4927151
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.612920 electrons x Angstroem
Tr[quadrupol] -14416.516483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010990 eV
added-field ion interaction -36.396241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61219E+00 rms(broyden)= 0.61123E+00
rms(prec ) = 0.70700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
14.2884 3.4796 3.4796 1.9824 1.7063 1.7063 1.0021 1.0021 0.9766 0.9766
0.6808 0.6808 0.6194 0.5586 0.5586 0.5173 0.3785 0.3785 0.3720 0.3088
0.3088 0.1280 0.2514 0.2424 0.2424 0.2261 0.1966 0.1966 0.1915 0.1682
0.1829 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.24499448
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400451.95571036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34401555
PAW double counting = 61616.18214659 -59992.92214410
entropy T*S EENTRO = 0.01160514
eigenvalues EBANDS = -2211.66216656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72431129 eV
energy without entropy = -415.73591643 energy(sigma->0) = -415.72817967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12867
total energy-change (2. order) :-0.1543835E+00 (-0.6878067E-02)
number of electron 674.0000009 magnetization 1.0630787
augmentation part 199.9173270 magnetization 0.3849947
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.532387 electrons x Angstroem
Tr[quadrupol] -14415.581549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008292 eV
added-field ion interaction -41.144696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32084E+00 rms(broyden)= 0.31884E+00
rms(prec ) = 0.37717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
17.2615 3.3158 3.3158 1.8216 1.8043 1.8043 1.1441 1.1441 0.9867 0.9867
0.6799 0.6799 0.5787 0.5787 0.5465 0.5465 0.5494 0.3784 0.3784 0.3571
0.1280 0.3029 0.3029 0.2437 0.2437 0.2278 0.2278 0.1916 0.1682 0.1829
0.1816 0.1810 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.49923792
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400432.43413435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.07645734
PAW double counting = 61629.10545200 -60006.12932483
entropy T*S EENTRO = 0.00498168
eigenvalues EBANDS = -2226.03431257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87869484 eV
energy without entropy = -415.88367652 energy(sigma->0) = -415.88035540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12590
total energy-change (2. order) :-0.3507697E+00 (-0.7048627E-02)
number of electron 674.0000009 magnetization 0.6527551
augmentation part 199.9760536 magnetization 0.8206009
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.640564 electrons x Angstroem
Tr[quadrupol] -14416.507950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012004 eV
added-field ion interaction -53.327395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29679E+00 rms(broyden)= 0.29673E+00
rms(prec ) = 0.35052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
19.0178 3.2690 3.2690 2.0190 2.0190 1.6407 1.3036 1.3036 1.0244 1.0244
0.6806 0.6806 0.6573 0.6504 0.6504 0.5193 0.5193 0.3785 0.3785 0.3572
0.3572 0.2981 0.2981 0.1280 0.2434 0.2434 0.2252 0.1951 0.1951 0.1681
0.1946 0.1946 0.1830 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.31282589
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400436.31405887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58311375
PAW double counting = 61607.86555656 -59985.21752092
entropy T*S EENTRO = 0.00558032
eigenvalues EBANDS = -2209.49790926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22946457 eV
energy without entropy = -416.23504489 energy(sigma->0) = -416.23132467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11635
total energy-change (2. order) :-0.2944163E+00 (-0.3373213E-02)
number of electron 674.0000009 magnetization 1.5859260
augmentation part 200.0313162 magnetization 1.8079449
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.648074 electrons x Angstroem
Tr[quadrupol] -14416.096404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012287 eV
added-field ion interaction -55.886169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24397E+00 rms(broyden)= 0.24395E+00
rms(prec ) = 0.28212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
19.3305 3.3331 3.3331 2.1854 2.1854 1.5374 1.3939 1.3939 0.9893 0.9893
0.6810 0.6810 0.7161 0.6531 0.6531 0.5220 0.5220 0.3785 0.3785 0.3976
0.3659 0.3017 0.3017 0.1280 0.2442 0.2442 0.2324 0.2254 0.1994 0.1994
0.1682 0.1907 0.1840 0.1833 0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.75376963
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400419.57943296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13248958
PAW double counting = 61625.54262631 -60003.22527889
entropy T*S EENTRO = 0.00514269
eigenvalues EBANDS = -2223.18614522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52388090 eV
energy without entropy = -416.52902359 energy(sigma->0) = -416.52559513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.2468671E+00 (-0.2179815E-02)
number of electron 674.0000009 magnetization 2.3211674
augmentation part 200.0592220 magnetization 2.3503872
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.617729 electrons x Angstroem
Tr[quadrupol] -14415.466371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011163 eV
added-field ion interaction -53.269416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18404E+00 rms(broyden)= 0.18403E+00
rms(prec ) = 0.21560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
19.3396 3.3835 3.3835 2.2799 2.2799 1.4569 1.4569 1.4423 0.9658 0.9658
0.6815 0.6815 0.6994 0.6994 0.6398 0.5518 0.5518 0.4676 0.3785 0.3785
0.3643 0.3643 0.2996 0.2996 0.1280 0.2439 0.2439 0.2254 0.2254 0.1894
0.1894 0.1917 0.1827 0.1827 0.1680 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.37164645
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400400.35571538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77108836
PAW double counting = 61655.25477743 -60033.19181895
entropy T*S EENTRO = 0.00262430
eigenvalues EBANDS = -2244.65629818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77074801 eV
energy without entropy = -416.77337231 energy(sigma->0) = -416.77162278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) :-0.4154441E-01 (-0.8903926E-03)
number of electron 674.0000009 magnetization 2.1716013
augmentation part 200.0714788 magnetization 2.0388035
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.582302 electrons x Angstroem
Tr[quadrupol] -14415.027214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009920 eV
added-field ion interaction -48.477055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17085E+00 rms(broyden)= 0.17085E+00
rms(prec ) = 0.20096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
19.7419 3.3314 3.3314 2.3238 2.3238 1.5023 1.5023 1.3923 0.9661 0.9661
0.6811 0.6811 0.7535 0.7535 0.5791 0.5791 0.5406 0.4605 0.4605 0.3784
0.3784 0.3759 0.1280 0.3009 0.2902 0.2902 0.2446 0.2446 0.2239 0.2201
0.1883 0.1883 0.1917 0.1829 0.1805 0.1683 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.16525021
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400385.59351641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67081685
PAW double counting = 61673.63398257 -60051.67666236
entropy T*S EENTRO = 0.00235034
eigenvalues EBANDS = -2264.04746159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81229242 eV
energy without entropy = -416.81464277 energy(sigma->0) = -416.81307587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) : 0.1081737E-01 (-0.4129314E-03)
number of electron 674.0000009 magnetization 1.4317906
augmentation part 200.0828703 magnetization 1.3078385
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.560355 electrons x Angstroem
Tr[quadrupol] -14414.780178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009186 eV
added-field ion interaction -44.978042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15098E+00 rms(broyden)= 0.15098E+00
rms(prec ) = 0.18116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
20.9626 3.1584 3.1584 2.3850 2.3850 1.5669 1.5669 1.4164 1.0057 1.0057
0.9742 0.9742 0.6802 0.6802 0.6407 0.6407 0.5736 0.5239 0.5239 0.3785
0.3785 0.3821 0.3673 0.3001 0.3001 0.1280 0.2486 0.2419 0.2419 0.2244
0.2155 0.1884 0.1884 0.1918 0.1829 0.1805 0.1682 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.66499765
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400374.01740388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61937157
PAW double counting = 61680.54296137 -60058.63549047
entropy T*S EENTRO = 0.00220921
eigenvalues EBANDS = -2279.01106848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80147506 eV
energy without entropy = -416.80368427 energy(sigma->0) = -416.80221146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.1027692E+00 (-0.8554878E-03)
number of electron 674.0000009 magnetization 1.3754364
augmentation part 200.1174716 magnetization 1.3637103
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.526307 electrons x Angstroem
Tr[quadrupol] -14414.201261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008104 eV
added-field ion interaction -42.245073 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12283E+00 rms(broyden)= 0.12283E+00
rms(prec ) = 0.14882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
21.2677 3.1160 3.1160 2.5145 2.5145 1.5053 1.5053 1.5148 1.1871 1.1871
0.9731 0.9731 0.6805 0.6805 0.6590 0.6590 0.5250 0.5250 0.5584 0.3785
0.3785 0.4269 0.3608 0.3608 0.2983 0.2983 0.1280 0.2439 0.2439 0.2415
0.2249 0.2144 0.1885 0.1885 0.1917 0.1830 0.1801 0.1682 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.39904876
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400352.95557077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40007597
PAW double counting = 61673.22136678 -60051.32179987
entropy T*S EENTRO = 0.00197196
eigenvalues EBANDS = -2302.68228503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90424423 eV
energy without entropy = -416.90621619 energy(sigma->0) = -416.90490155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.1089470E+00 (-0.5285041E-03)
number of electron 674.0000009 magnetization 2.0441012
augmentation part 200.1385464 magnetization 2.0090999
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.503659 electrons x Angstroem
Tr[quadrupol] -14414.065217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007421 eV
added-field ion interaction -26.902640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85161E-01 rms(broyden)= 0.85160E-01
rms(prec ) = 0.95570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
20.9354 3.1141 3.1141 2.5669 2.5669 1.6472 1.6472 1.4386 1.2686 1.2686
0.9888 0.9888 0.6807 0.6807 0.6917 0.6917 0.5698 0.5698 0.5314 0.5314
0.3785 0.3785 0.4211 0.3617 0.3269 0.2962 0.2962 0.1280 0.2432 0.2432
0.2394 0.2244 0.2169 0.1882 0.1882 0.1917 0.1829 0.1802 0.1682 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.74216467
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400330.90913504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19282216
PAW double counting = 61674.53695159 -60052.65946449
entropy T*S EENTRO = 0.00193811
eigenvalues EBANDS = -2339.95141624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01319127 eV
energy without entropy = -417.01512938 energy(sigma->0) = -417.01383730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11323
total energy-change (2. order) :-0.1577554E+00 (-0.6895708E-03)
number of electron 674.0000009 magnetization 2.2376650
augmentation part 200.1528003 magnetization 2.0260552
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.425439 electrons x Angstroem
Tr[quadrupol] -14412.733314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005295 eV
added-field ion interaction -25.263304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74756E-01 rms(broyden)= 0.74754E-01
rms(prec ) = 0.79615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
20.9873 3.0895 3.0895 2.5817 2.5817 2.1197 2.1197 1.4201 1.2548 1.2548
0.9862 0.9862 0.6807 0.6807 0.7656 0.7656 0.5939 0.5939 0.5309 0.5309
0.5039 0.3785 0.3785 0.3773 0.3648 0.3077 0.2969 0.2969 0.1280 0.2433
0.2433 0.2390 0.2246 0.2159 0.1883 0.1883 0.1917 0.1829 0.1801 0.1682
0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.38362601
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400303.13445370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94883477
PAW double counting = 61687.82588463 -60066.00857159
entropy T*S EENTRO = 0.00199014
eigenvalues EBANDS = -2369.22120488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17094666 eV
energy without entropy = -417.17293680 energy(sigma->0) = -417.17161004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.1033651E+00 (-0.1031924E-02)
number of electron 674.0000009 magnetization 1.5670958
augmentation part 200.1770854 magnetization 1.2547955
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.326406 electrons x Angstroem
Tr[quadrupol] -14411.097491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003117 eV
added-field ion interaction -18.408665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71648E-01 rms(broyden)= 0.71645E-01
rms(prec ) = 0.73954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
21.4637 3.0885 3.0885 2.9620 2.5537 2.5537 2.4786 1.4900 1.2818 1.2818
0.9846 0.9846 0.6806 0.6806 0.7814 0.7814 0.6381 0.6076 0.6076 0.5253
0.5253 0.4557 0.3785 0.3785 0.3587 0.3445 0.1280 0.2977 0.2977 0.2830
0.2434 0.2434 0.2377 0.2246 0.2160 0.1883 0.1883 0.1917 0.1829 0.1802
0.1682 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.24044361
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400263.25968383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72055689
PAW double counting = 61698.66831720 -60076.92472565
entropy T*S EENTRO = 0.00224268
eigenvalues EBANDS = -2415.75441066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27431179 eV
energy without entropy = -417.27655447 energy(sigma->0) = -417.27505935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11596
total energy-change (2. order) :-0.3704248E-01 (-0.8116477E-03)
number of electron 674.0000009 magnetization 0.9582620
augmentation part 200.2002958 magnetization 0.7364341
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.257698 electrons x Angstroem
Tr[quadrupol] -14409.985752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001943 eV
added-field ion interaction -12.227023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58318E-01 rms(broyden)= 0.58316E-01
rms(prec ) = 0.65750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
21.7065 4.6536 3.0974 3.0974 2.6536 2.6536 2.1718 1.4773 1.3390 1.3390
0.9820 0.9820 0.8291 0.8291 0.6807 0.6807 0.6888 0.6139 0.6139 0.5252
0.5252 0.5313 0.3785 0.3785 0.3863 0.3510 0.3360 0.1280 0.2978 0.2978
0.2626 0.2435 0.2435 0.2383 0.2246 0.2159 0.1883 0.1883 0.1917 0.1829
0.1802 0.1682 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42325994
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400232.86324577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58323622
PAW double counting = 61700.83659375 -60079.15098142
entropy T*S EENTRO = 0.00151900
eigenvalues EBANDS = -2452.17468396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31135427 eV
energy without entropy = -417.31287327 energy(sigma->0) = -417.31186060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.7810036E-02 (-0.6276235E-03)
number of electron 674.0000009 magnetization 0.8092576
augmentation part 200.2159486 magnetization 0.6817748
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.195255 electrons x Angstroem
Tr[quadrupol] -14408.994085
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001115 eV
added-field ion interaction -7.516607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47830E-01 rms(broyden)= 0.47828E-01
rms(prec ) = 0.53981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
21.7042 5.6799 3.0985 3.0985 2.6471 2.6471 2.1716 1.3805 1.3805 1.4018
0.9768 0.9768 0.8436 0.8436 0.8429 0.6807 0.6807 0.6224 0.6224 0.5280
0.5280 0.5560 0.4960 0.3785 0.3785 0.3594 0.3594 0.1280 0.2999 0.2999
0.3042 0.2559 0.2434 0.2434 0.2378 0.2246 0.2161 0.1883 0.1883 0.1917
0.1829 0.1802 0.1682 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13450276
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400207.70975202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.50597700
PAW double counting = 61707.97209025 -60086.35521316
entropy T*S EENTRO = 0.00096190
eigenvalues EBANDS = -2481.90067900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31916431 eV
energy without entropy = -417.32012620 energy(sigma->0) = -417.31948494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.7981294E-01 (-0.3918903E-03)
number of electron 674.0000009 magnetization 0.2001114
augmentation part 200.2204604 magnetization 0.0934020
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.160248 electrons x Angstroem
Tr[quadrupol] -14408.434982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000751 eV
added-field ion interaction -5.212715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39025E-01 rms(broyden)= 0.39023E-01
rms(prec ) = 0.41027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
22.1621 3.9389 3.0931 3.0931 2.6911 2.6911 1.5751 1.5751 0.9626 0.9626
0.8632 0.8632 0.7472 0.7472 0.4892 0.4892 0.5724 0.5724 0.5110 0.5110
0.3968 0.3968 0.3487 0.3487 0.1543 0.1543 0.3023 0.3023 0.2904 0.1647
0.1647 0.1825 0.1825 0.1830 0.1917 0.2499 0.2499 0.2295 0.2295 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43875882
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400194.40964909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40729290
PAW double counting = 61715.51281054 -60093.93356073
entropy T*S EENTRO = 0.00098322
eigenvalues EBANDS = -2497.44856087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39897725 eV
energy without entropy = -417.39996046 energy(sigma->0) = -417.39930498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12371
total energy-change (2. order) :-0.1490977E+00 (-0.9894229E-03)
number of electron 674.0000009 magnetization 0.2202582
augmentation part 200.2060229 magnetization 0.2621433
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.215264 electrons x Angstroem
Tr[quadrupol] -14409.101742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001356 eV
added-field ion interaction -7.002337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39909E-01 rms(broyden)= 0.39906E-01
rms(prec ) = 0.52566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
22.0087 4.8923 3.0734 3.0734 2.6338 2.4338 1.5969 1.5969 1.3350 0.9582
0.9582 0.7988 0.7988 0.6719 0.6719 0.6207 0.4889 0.4889 0.5031 0.5031
0.4679 0.3930 0.3878 0.3417 0.3417 0.1539 0.1539 0.3005 0.3005 0.2770
0.1653 0.1653 0.1828 0.1828 0.1829 0.1918 0.2499 0.2468 0.2301 0.2301
0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.64853267
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400210.30713041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32865808
PAW double counting = 61705.33195115 -60083.66753118
entropy T*S EENTRO = 0.00128702
eigenvalues EBANDS = -2479.91679023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54807493 eV
energy without entropy = -417.54936195 energy(sigma->0) = -417.54850394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11329
total energy-change (2. order) :-0.4933653E-01 (-0.4449126E-03)
number of electron 674.0000009 magnetization 0.2218579
augmentation part 200.2024826 magnetization 0.2421428
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.197944 electrons x Angstroem
Tr[quadrupol] -14408.564566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001146 eV
added-field ion interaction -6.438934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29484E-01 rms(broyden)= 0.29484E-01
rms(prec ) = 0.38734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
21.8679 6.3983 3.0717 3.0717 2.7408 2.0021 2.0021 1.5249 1.5249 0.9571
0.9571 0.8771 0.8771 0.7030 0.7030 0.4959 0.4959 0.5944 0.5379 0.5379
0.5084 0.4054 0.4054 0.1511 0.1511 0.3525 0.3383 0.3383 0.3006 0.3006
0.1650 0.1650 0.1818 0.1818 0.1829 0.1918 0.2702 0.2498 0.2455 0.2294
0.2329 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21214499
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400200.61613769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28309666
PAW double counting = 61706.17687604 -60084.47689982
entropy T*S EENTRO = 0.00132500
eigenvalues EBANDS = -2490.21076461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59741146 eV
energy without entropy = -417.59873646 energy(sigma->0) = -417.59785312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) :-0.4136445E-01 (-0.3128271E-03)
number of electron 674.0000009 magnetization 0.1246052
augmentation part 200.1982952 magnetization 0.1201967
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.189209 electrons x Angstroem
Tr[quadrupol] -14408.071201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001047 eV
added-field ion interaction -6.154808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14926E-01 rms(broyden)= 0.14924E-01
rms(prec ) = 0.15491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
21.9294 7.8343 3.0692 3.0692 2.7300 2.0596 2.0596 1.5089 1.5089 0.9604
0.9604 1.0411 0.7556 0.7556 0.7708 0.4906 0.4906 0.6012 0.6012 0.5452
0.5452 0.4923 0.3898 0.3898 0.1519 0.1519 0.3452 0.3452 0.3134 0.2985
0.2985 0.1650 0.1650 0.1826 0.1826 0.1827 0.1918 0.2670 0.2501 0.2439
0.2294 0.2328 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.49637050
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400192.07778204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24267644
PAW double counting = 61706.70017871 -60084.97029195
entropy T*S EENTRO = 0.00102544
eigenvalues EBANDS = -2499.06390098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63877591 eV
energy without entropy = -417.63980135 energy(sigma->0) = -417.63911772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10891
total energy-change (2. order) :-0.2866297E-01 (-0.1080406E-03)
number of electron 674.0000009 magnetization -0.0318325
augmentation part 200.1983417 magnetization -0.0316265
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.185257 electrons x Angstroem
Tr[quadrupol] -14407.788463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001004 eV
added-field ion interaction -6.026239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13458E-01 rms(broyden)= 0.13457E-01
rms(prec ) = 0.15957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4048
22.1276 8.7034 3.0609 3.0609 2.7389 2.0828 2.0828 1.4557 1.4557 1.2014
0.9640 0.9640 0.8594 0.8594 0.6759 0.6551 0.6551 0.4992 0.4992 0.5519
0.5519 0.4995 0.4062 0.4062 0.3733 0.1529 0.1529 0.3538 0.3297 0.3118
0.2976 0.2976 0.1650 0.1650 0.1827 0.1827 0.1827 0.1919 0.2637 0.2498
0.2444 0.2295 0.2322 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.62498241
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400186.85459238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20877620
PAW double counting = 61706.69308765 -60084.95952498
entropy T*S EENTRO = 0.00114458
eigenvalues EBANDS = -2504.41426032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66743888 eV
energy without entropy = -417.66858346 energy(sigma->0) = -417.66782041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.3471589E-01 (-0.4495610E-04)
number of electron 674.0000009 magnetization -0.1963621
augmentation part 200.2006785 magnetization -0.1708325
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.186040 electrons x Angstroem
Tr[quadrupol] -14407.675589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001013 eV
added-field ion interaction -6.051703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11049E-01 rms(broyden)= 0.11049E-01
rms(prec ) = 0.12334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
19.4384 7.1833 2.7865 2.7865 2.6364 2.1499 2.1499 1.1622 1.1622 0.8621
0.8621 0.9733 0.8013 0.8013 0.6969 0.5501 0.5501 0.5899 0.5200 0.5200
0.4104 0.3805 0.1169 0.3496 0.3272 0.1412 0.3104 0.1663 0.1663 0.1807
0.1895 0.1908 0.2116 0.2895 0.2793 0.2644 0.2539 0.2492 0.2380 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.59951013
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400184.66547765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17024170
PAW double counting = 61706.64734336 -60084.92370248
entropy T*S EENTRO = 0.00109810
eigenvalues EBANDS = -2506.56411589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70215477 eV
energy without entropy = -417.70325287 energy(sigma->0) = -417.70252080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.4461514E-01 (-0.3789461E-04)
number of electron 674.0000009 magnetization -0.2067721
augmentation part 200.2018397 magnetization -0.1530660
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.195457 electrons x Angstroem
Tr[quadrupol] -14407.660396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001118 eV
added-field ion interaction -6.358039 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15412E-01 rms(broyden)= 0.15412E-01
rms(prec ) = 0.17127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
19.7252 7.3717 2.7936 2.7936 2.6245 2.2818 2.2818 1.2315 1.2315 0.8681
0.8681 0.8851 0.8851 0.8233 0.6902 0.5920 0.5920 0.6010 0.5167 0.5167
0.4095 0.1198 0.3838 0.3704 0.3475 0.1412 0.3221 0.3100 0.2898 0.1659
0.1659 0.1807 0.1900 0.1906 0.2110 0.2725 0.2583 0.2487 0.2487 0.2379
0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.29306889
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400184.62185806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12831089
PAW double counting = 61705.19709379 -60083.47198859
entropy T*S EENTRO = 0.00118976
eigenvalues EBANDS = -2506.30553456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74676990 eV
energy without entropy = -417.74795966 energy(sigma->0) = -417.74716649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) :-0.2283532E-01 (-0.1453978E-04)
number of electron 674.0000009 magnetization -0.1152750
augmentation part 200.2014728 magnetization -0.0609855
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.196174 electrons x Angstroem
Tr[quadrupol] -14407.290076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001126 eV
added-field ion interaction -13.405055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11989E-01 rms(broyden)= 0.11989E-01
rms(prec ) = 0.12169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
19.8089 7.7907 2.8819 2.8819 2.5880 2.5880 2.1654 1.2878 1.2878 0.8857
0.8857 0.8961 0.8961 0.8021 0.6314 0.6314 0.6552 0.5422 0.5422 0.5712
0.5529 0.1112 0.4003 0.3820 0.3738 0.1414 0.3332 0.3200 0.3101 0.2889
0.1625 0.1685 0.1846 0.1846 0.1909 0.2112 0.2705 0.2515 0.2490 0.2453
0.2386 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.24604468
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400185.27117071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10860782
PAW double counting = 61705.66528607 -60083.94630999
entropy T*S EENTRO = 0.00116259
eigenvalues EBANDS = -2498.60617365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76960522 eV
energy without entropy = -417.77076781 energy(sigma->0) = -417.76999275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.1663147E-01 (-0.1477667E-04)
number of electron 674.0000009 magnetization -0.0060133
augmentation part 200.2006899 magnetization 0.0285001
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.204240 electrons x Angstroem
Tr[quadrupol] -14407.110018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001220 eV
added-field ion interaction -17.612468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77801E-02 rms(broyden)= 0.77799E-02
rms(prec ) = 0.88489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
19.6176 8.3942 2.8702 2.8702 2.6430 2.6430 2.2108 1.4296 1.4296 0.9693
0.9693 0.8551 0.8551 0.8799 0.7170 0.7170 0.5706 0.5706 0.5808 0.5377
0.5377 0.4819 0.1079 0.4141 0.4009 0.3518 0.1408 0.3204 0.3204 0.3065
0.2890 0.1638 0.1682 0.1833 0.1833 0.1910 0.2112 0.2703 0.2490 0.2490
0.2444 0.2391 0.2391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.03853706
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400186.14495420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09501841
PAW double counting = 61706.11422980 -60084.40010978
entropy T*S EENTRO = 0.00111039
eigenvalues EBANDS = -2493.52301634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78623669 eV
energy without entropy = -417.78734708 energy(sigma->0) = -417.78660682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11124
total energy-change (2. order) :-0.1554659E-01 (-0.1823179E-04)
number of electron 674.0000009 magnetization 0.0575052
augmentation part 200.1997952 magnetization 0.0652959
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.211866 electrons x Angstroem
Tr[quadrupol] -14407.387103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001313 eV
added-field ion interaction -13.213094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52143E-02 rms(broyden)= 0.52140E-02
rms(prec ) = 0.73754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
19.3334 9.4417 2.8431 2.8431 2.7875 2.5694 2.5694 1.6933 1.1461 1.1461
0.8461 0.8461 0.9457 0.9457 0.7767 0.7767 0.6052 0.6052 0.5719 0.5719
0.5372 0.5372 0.1083 0.3975 0.3975 0.3617 0.1401 0.3382 0.3259 0.3133
0.3014 0.2887 0.1640 0.1682 0.1833 0.1833 0.1910 0.2106 0.2701 0.2489
0.2489 0.2447 0.2389 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.43781861
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400187.23031195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08380729
PAW double counting = 61705.74857788 -60084.03179943
entropy T*S EENTRO = 0.00108559
eigenvalues EBANDS = -2496.84390923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80178329 eV
energy without entropy = -417.80286888 energy(sigma->0) = -417.80214515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9353
total energy-change (2. order) :-0.5409394E-02 (-0.9081853E-05)
number of electron 674.0000009 magnetization 0.0397850
augmentation part 200.1987983 magnetization 0.0305487
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.216273 electrons x Angstroem
Tr[quadrupol] -14407.498988
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001368 eV
added-field ion interaction -11.552108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42936E-02 rms(broyden)= 0.42933E-02
rms(prec ) = 0.54109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
13.4292 9.1334 2.5614 2.5614 2.8235 2.6000 2.1090 1.8320 0.7955 0.7955
0.9385 0.9385 0.7896 0.7896 0.6512 0.5656 0.5656 0.5880 0.5880 0.0723
0.3998 0.3840 0.3840 0.3599 0.1411 0.3347 0.1642 0.1671 0.1912 0.1830
0.1830 0.3116 0.3058 0.2879 0.2699 0.2532 0.2494 0.2433 0.2383 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.09874929
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400187.88237419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08131918
PAW double counting = 61705.35475889 -60083.63155956
entropy T*S EENTRO = 0.00109103
eigenvalues EBANDS = -2497.86212530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80719268 eV
energy without entropy = -417.80828371 energy(sigma->0) = -417.80755636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7534
total energy-change (2. order) :-0.1456230E-02 (-0.2556085E-05)
number of electron 674.0000009 magnetization 0.0145854
augmentation part 200.1989642 magnetization 0.0071467
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.218840 electrons x Angstroem
Tr[quadrupol] -14407.596522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001401 eV
added-field ion interaction -10.383363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25778E-02 rms(broyden)= 0.25774E-02
rms(prec ) = 0.27294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
13.4287 9.6731 2.5752 2.5752 2.9276 2.7060 2.0440 1.8829 0.9692 0.9692
0.7953 0.7953 0.7724 0.7724 0.6606 0.5902 0.5902 0.6024 0.6024 0.0637
0.4218 0.3840 0.3840 0.3966 0.1411 0.3477 0.3320 0.3129 0.3093 0.1649
0.1665 0.1909 0.1841 0.1821 0.2777 0.2693 0.2530 0.2493 0.2433 0.2383
0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.26746095
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400188.48892305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08043429
PAW double counting = 61704.88045280 -60083.15515842
entropy T*S EENTRO = 0.00111130
eigenvalues EBANDS = -2498.42697475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80864891 eV
energy without entropy = -417.80976022 energy(sigma->0) = -417.80901935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6542
total energy-change (2. order) :-0.6561242E-03 (-0.1019224E-05)
number of electron 674.0000009 magnetization 0.0102966
augmentation part 200.1991062 magnetization 0.0080078
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.220985 electrons x Angstroem
Tr[quadrupol] -14407.654183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001429 eV
added-field ion interaction -9.825791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14955E-02 rms(broyden)= 0.14951E-02
rms(prec ) = 0.17088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
13.4777 10.0853 2.5723 2.5723 3.0914 2.6366 2.2183 1.7228 1.4251 0.9949
0.7819 0.7819 0.7162 0.7162 0.7088 0.6521 0.6521 0.6085 0.6085 0.5568
0.0704 0.4025 0.4025 0.3979 0.1414 0.3530 0.3381 0.1638 0.1668 0.1909
0.1841 0.1821 0.3162 0.3119 0.2975 0.2692 0.2650 0.2532 0.2497 0.2357
0.2428 0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.82500584
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400188.93139669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07991381
PAW double counting = 61704.73942371 -60083.01542554
entropy T*S EENTRO = 0.00111514
eigenvalues EBANDS = -2498.54088929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80930504 eV
energy without entropy = -417.81042018 energy(sigma->0) = -417.80967675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6802
total energy-change (2. order) :-0.5443396E-03 (-0.1063740E-05)
number of electron 674.0000009 magnetization 0.0197910
augmentation part 200.1993749 magnetization 0.0180551
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.223235 electrons x Angstroem
Tr[quadrupol] -14407.685819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction -9.925828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19410E-02 rms(broyden)= 0.19408E-02
rms(prec ) = 0.26274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
13.3310 10.4969 2.5831 2.5831 3.1110 2.6432 2.2651 1.6881 1.6881 0.7785
0.7785 0.9712 0.8652 0.8652 0.8980 0.7064 0.6123 0.5630 0.5630 0.5598
0.4907 0.0706 0.3980 0.3980 0.3723 0.1424 0.3408 0.3349 0.1641 0.1669
0.1902 0.1850 0.1823 0.3171 0.3037 0.2841 0.2210 0.2691 0.2542 0.2519
0.2455 0.2429 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.72493921
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400189.57789035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07982964
PAW double counting = 61704.47219203 -60082.74829037
entropy T*S EENTRO = 0.00113487
eigenvalues EBANDS = -2497.79471238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80984938 eV
energy without entropy = -417.81098425 energy(sigma->0) = -417.81022767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6523
total energy-change (2. order) :-0.2295025E-03 (-0.6163256E-06)
number of electron 674.0000009 magnetization 0.0012819
augmentation part 200.1991514 magnetization -0.0023253
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.224393 electrons x Angstroem
Tr[quadrupol] -14407.694220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001473 eV
added-field ion interaction -9.977328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11480E-02 rms(broyden)= 0.11476E-02
rms(prec ) = 0.12967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
13.5911 10.3513 3.4221 2.6149 2.6149 2.6459 2.2950 1.8498 1.8498 1.0662
1.0178 0.7921 0.7921 0.8232 0.8232 0.7435 0.6223 0.6223 0.5766 0.5477
0.5197 0.0768 0.4696 0.3981 0.3981 0.1413 0.1637 0.1667 0.1902 0.1873
0.1810 0.3572 0.3461 0.3359 0.3175 0.3028 0.2213 0.2825 0.2691 0.2525
0.2509 0.2460 0.2420 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.67342404
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400189.85446859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08023293
PAW double counting = 61704.69275371 -60082.96994480
entropy T*S EENTRO = 0.00111666
eigenvalues EBANDS = -2497.46614080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81007888 eV
energy without entropy = -417.81119554 energy(sigma->0) = -417.81045110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6360
total energy-change (2. order) :-0.3171791E-03 (-0.4159941E-06)
number of electron 674.0000009 magnetization -0.0050643
augmentation part 200.1992055 magnetization -0.0050820
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.225933 electrons x Angstroem
Tr[quadrupol] -14407.779243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001493 eV
added-field ion interaction -8.697601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78594E-03 rms(broyden)= 0.78533E-03
rms(prec ) = 0.94389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
10.8829 7.8446 3.7309 2.5157 1.6825 1.6825 2.1537 1.9121 1.3828 1.3828
0.9813 0.7374 0.7374 0.8299 0.6918 0.5834 0.5834 0.5979 0.5366 0.5366
0.0803 0.1292 0.4068 0.3758 0.3758 0.1681 0.1681 0.1802 0.1880 0.3320
0.3241 0.3150 0.3036 0.2285 0.2830 0.2686 0.2376 0.2545 0.2450 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.95313127
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400190.23244186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08032142
PAW double counting = 61704.61352997 -60082.89128996
entropy T*S EENTRO = 0.00111420
eigenvalues EBANDS = -2498.36770907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81039606 eV
energy without entropy = -417.81151026 energy(sigma->0) = -417.81076746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.1921280E-03 (-0.2616292E-06)
number of electron 674.0000009 magnetization -0.0035733
augmentation part 200.1991891 magnetization -0.0023637
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.227095 electrons x Angstroem
Tr[quadrupol] -14407.723828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001509 eV
added-field ion interaction -10.097447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75324E-03 rms(broyden)= 0.75268E-03
rms(prec ) = 0.91014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
10.8912 7.8545 3.8592 2.5279 1.6777 1.6777 2.0416 2.0416 1.4018 1.4018
1.0280 0.8924 0.7508 0.7508 0.7580 0.5798 0.5798 0.5908 0.5908 0.5614
0.5614 0.0812 0.1263 0.3870 0.3870 0.3534 0.1681 0.1681 0.1802 0.1879
0.3252 0.3147 0.3057 0.2244 0.2876 0.2748 0.2689 0.2375 0.2441 0.2531
0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.55326990
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400190.54047648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08057059
PAW double counting = 61704.55364036 -60082.83162183
entropy T*S EENTRO = 0.00111666
eigenvalues EBANDS = -2496.66003535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81058819 eV
energy without entropy = -417.81170484 energy(sigma->0) = -417.81096041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3778
total energy-change (2. order) :-0.7168257E-04 (-0.1387195E-06)
number of electron 674.0000009 magnetization 0.0000698
augmentation part 200.1991195 magnetization 0.0009195
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.227745 electrons x Angstroem
Tr[quadrupol] -14407.628510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001517 eV
added-field ion interaction -12.164885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56251E-03 rms(broyden)= 0.56177E-03
rms(prec ) = 0.65306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
10.8906 7.7714 4.0439 2.5221 1.7438 1.7438 2.0845 2.0845 1.5139 1.5139
1.0861 0.9207 0.7661 0.7661 0.7857 0.6813 0.5731 0.5731 0.5981 0.5360
0.5360 0.0795 0.4174 0.1251 0.3739 0.3739 0.3565 0.1680 0.1680 0.1800
0.1868 0.3245 0.3143 0.3021 0.2226 0.2866 0.2691 0.2691 0.2446 0.2526
0.2492 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.48582329
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400190.73048705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08085673
PAW double counting = 61704.54948732 -60082.82741067
entropy T*S EENTRO = 0.00111671
eigenvalues EBANDS = -2494.40299416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81065987 eV
energy without entropy = -417.81177658 energy(sigma->0) = -417.81103211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) :-0.3483261E-04 (-0.9970275E-07)
number of electron 674.0000009 magnetization -0.0011555
augmentation part 200.1990057 magnetization -0.0011127
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.228324 electrons x Angstroem
Tr[quadrupol] -14407.600966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001525 eV
added-field ion interaction -12.877026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47541E-03 rms(broyden)= 0.47454E-03
rms(prec ) = 0.56490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
11.2543 7.9189 4.1034 2.3973 2.3973 1.7676 1.7676 1.7188 1.7188 1.5395
1.1185 1.0452 0.7793 0.7793 0.8174 0.6906 0.5715 0.5715 0.6026 0.5622
0.5125 0.4929 0.0767 0.3883 0.3883 0.1270 0.3623 0.1659 0.1743 0.1743
0.1810 0.1871 0.3265 0.3117 0.3117 0.2952 0.2281 0.2819 0.2690 0.2396
0.2486 0.2486 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.77367472
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400190.91927515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08121235
PAW double counting = 61704.57905584 -60082.85707742
entropy T*S EENTRO = 0.00111891
eigenvalues EBANDS = -2493.50235192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81069470 eV
energy without entropy = -417.81181361 energy(sigma->0) = -417.81106767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.2172678E-04 (-0.8305123E-07)
number of electron 674.0000009 magnetization -0.0022510
augmentation part 200.1989485 magnetization -0.0019292
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.228972 electrons x Angstroem
Tr[quadrupol] -14407.574294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001534 eV
added-field ion interaction -13.596761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38703E-03 rms(broyden)= 0.38596E-03
rms(prec ) = 0.45872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
11.2515 7.8091 4.5331 2.4172 2.4172 1.8051 1.8051 1.7745 1.7745 1.3545
1.3545 1.0564 0.9047 0.7668 0.7668 0.7506 0.5727 0.5727 0.6448 0.5254
0.5254 0.5732 0.5558 0.0821 0.1172 0.3897 0.3897 0.3582 0.1670 0.1737
0.1737 0.1819 0.1860 0.3263 0.3129 0.3129 0.2253 0.2873 0.2709 0.2696
0.2527 0.2469 0.2472 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.05393042
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400191.11489196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08138220
PAW double counting = 61704.53601008 -60082.81410770
entropy T*S EENTRO = 0.00111719
eigenvalues EBANDS = -2492.58710463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81071643 eV
energy without entropy = -417.81183362 energy(sigma->0) = -417.81108883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3757
total energy-change (2. order) :-0.6551461E-05 (-0.8554942E-07)
number of electron 674.0000009 magnetization -0.0022510
augmentation part 200.1989485 magnetization -0.0019292
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.229656 electrons x Angstroem
Tr[quadrupol] -14407.584002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001543 eV
added-field ion interaction -13.637373 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.01330982
Ewald energy TEWEN = 350248.08231465
-Hartree energ DENC = -400191.35310639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08155508
PAW double counting = 61704.48344280 -60082.76163185
entropy T*S EENTRO = 0.00111830
eigenvalues EBANDS = -2492.30835871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81072298 eV
energy without entropy = -417.81184128 energy(sigma->0) = -417.81109575
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.7784 2 -73.7723 3 -73.7857 4 -73.7655 5 -73.7834
6 -73.7570 7 -73.7754 8 -73.7798 9 -73.7552 10 -73.7714
11 -73.7681 12 -73.7724 13 -73.7591 14 -73.7607 15 -73.7739
16 -73.7644 17 -74.2900 18 -74.2897 19 -74.2984 20 -74.2859
21 -74.2845 22 -74.2904 23 -74.2884 24 -74.2724 25 -74.2940
26 -74.3002 27 -74.2814 28 -74.2708 29 -74.3028 30 -74.2918
31 -74.2634 32 -74.2997 33 -74.3027 34 -74.2677 35 -74.3116
36 -74.2874 37 -74.2708 38 -74.2849 39 -74.2841 40 -74.2788
41 -74.2885 42 -74.3014 43 -74.3001 44 -74.2823 45 -74.2823
46 -74.2884 47 -74.2894 48 -74.2757 49 -73.9397 50 -73.7386
51 -73.9408 52 -73.7505 53 -73.7782 54 -73.7921 55 -73.7803
56 -73.7985 57 -73.7511 58 -73.7719 59 -73.7835 60 -73.7807
61 -73.8060 62 -73.7633 63 -73.8067 64 -73.7977 65 -40.8345
66 -40.8261 67 -39.9090 68 -40.2320 69 -77.4841 70 -76.8086
71 -76.6925 72 -76.7561 73 -94.9771
E-fermi : -0.1270 XC(G=0): -5.1713 alpha+bet : -5.4040
Fermi energy: -0.1269946912
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5524 1.00000
2 -21.9996 1.00000
3 -21.2117 1.00000
4 -21.1023 1.00000
5 -10.6361 1.00000
6 -9.7329 1.00000
7 -9.7117 1.00000
8 -9.0524 1.00000
9 -8.3588 1.00000
10 -7.8822 1.00000
11 -7.8766 1.00000
12 -7.8732 1.00000
13 -7.8705 1.00000
14 -7.8673 1.00000
15 -7.8627 1.00000
16 -7.3014 1.00000
17 -7.2308 1.00000
18 -7.1927 1.00000
19 -6.9464 1.00000
20 -6.9443 1.00000
21 -6.9405 1.00000
22 -6.8080 1.00000
23 -6.8029 1.00000
24 -6.8005 1.00000
25 -6.7985 1.00000
26 -6.7959 1.00000
27 -6.7895 1.00000
28 -6.7823 1.00000
29 -6.7801 1.00000
30 -6.7787 1.00000
31 -6.7618 1.00000
32 -6.7583 1.00000
33 -6.5190 1.00000
34 -6.3409 1.00000
35 -6.3363 1.00000
36 -6.3309 1.00000
37 -6.0531 1.00000
38 -6.0463 1.00000
39 -6.0417 1.00000
40 -6.0393 1.00000
41 -6.0374 1.00000
42 -6.0336 1.00000
43 -6.0333 1.00000
44 -6.0324 1.00000
45 -6.0278 1.00000
46 -6.0242 1.00000
47 -6.0232 1.00000
48 -6.0215 1.00000
49 -6.0193 1.00000
50 -6.0170 1.00000
51 -6.0158 1.00000
52 -5.9428 1.00000
53 -5.9382 1.00000
54 -5.9369 1.00000
55 -5.8804 1.00000
56 -5.8732 1.00000
57 -5.8678 1.00000
58 -5.8619 1.00000
59 -5.8614 1.00000
60 -5.8568 1.00000
61 -5.7106 1.00000
62 -5.6978 1.00000
63 -5.6843 1.00000
64 -5.6813 1.00000
65 -5.6780 1.00000
66 -5.6748 1.00000
67 -5.5618 1.00000
68 -5.5530 1.00000
69 -5.5478 1.00000
70 -5.5453 1.00000
71 -5.5419 1.00000
72 -5.5394 1.00000
73 -5.4199 1.00000
74 -5.2155 1.00000
75 -5.2027 1.00000
76 -5.2024 1.00000
77 -5.1972 1.00000
78 -5.1963 1.00000
79 -5.1917 1.00000
80 -5.1286 1.00000
81 -5.1076 1.00000
82 -5.1045 1.00000
83 -5.0780 1.00000
84 -5.0393 1.00000
85 -5.0373 1.00000
86 -5.0358 1.00000
87 -5.0306 1.00000
88 -5.0064 1.00000
89 -5.0031 1.00000
90 -5.0030 1.00000
91 -4.9962 1.00000
92 -4.9946 1.00000
93 -4.9897 1.00000
94 -4.9850 1.00000
95 -4.7823 1.00000
96 -4.6265 1.00000
97 -4.5926 1.00000
98 -4.5899 1.00000
99 -4.5884 1.00000
100 -4.5759 1.00000
101 -4.5687 1.00000
102 -4.5468 1.00000
103 -4.5408 1.00000
104 -4.5394 1.00000
105 -4.5359 1.00000
106 -4.5314 1.00000
107 -4.5252 1.00000
108 -4.5228 1.00000
109 -4.5211 1.00000
110 -4.5204 1.00000
111 -4.5124 1.00000
112 -4.5053 1.00000
113 -4.4716 1.00000
114 -4.4064 1.00000
115 -4.3973 1.00000
116 -4.3947 1.00000
117 -4.3871 1.00000
118 -4.3868 1.00000
119 -4.3388 1.00000
120 -4.2595 1.00000
121 -4.1223 1.00000
122 -4.1178 1.00000
123 -4.1111 1.00000
124 -4.1065 1.00000
125 -4.1011 1.00000
126 -4.0959 1.00000
127 -4.0925 1.00000
128 -4.0886 1.00000
129 -4.0517 1.00000
130 -4.0289 1.00000
131 -4.0258 1.00000
132 -4.0233 1.00000
133 -4.0059 1.00000
134 -3.9817 1.00000
135 -3.9579 1.00000
136 -3.9503 1.00000
137 -3.9434 1.00000
138 -3.9388 1.00000
139 -3.9368 1.00000
140 -3.8813 1.00000
141 -3.8243 1.00000
142 -3.8153 1.00000
143 -3.8064 1.00000
144 -3.8043 1.00000
145 -3.8019 1.00000
146 -3.7852 1.00000
147 -3.7811 1.00000
148 -3.7793 1.00000
149 -3.7724 1.00000
150 -3.6688 1.00000
151 -3.6678 1.00000
152 -3.5815 1.00000
153 -3.5730 1.00000
154 -3.5725 1.00000
155 -3.5679 1.00000
156 -3.5586 1.00000
157 -3.5512 1.00000
158 -3.4750 1.00000
159 -3.4657 1.00000
160 -3.4611 1.00000
161 -3.3802 1.00000
162 -3.3371 1.00000
163 -3.3247 1.00000
164 -3.3204 1.00000
165 -3.3188 1.00000
166 -3.3155 1.00000
167 -3.3038 1.00000
168 -3.2488 1.00000
169 -3.2400 1.00000
170 -3.2205 1.00000
171 -3.2192 1.00000
172 -3.2106 1.00000
173 -3.2044 1.00000
174 -3.2016 1.00000
175 -3.1933 1.00000
176 -3.1635 1.00000
177 -3.1511 1.00000
178 -3.1421 1.00000
179 -3.1316 1.00000
180 -3.1262 1.00000
181 -3.1239 1.00000
182 -3.1216 1.00000
183 -3.1193 1.00000
184 -3.1185 1.00000
185 -3.1166 1.00000
186 -3.1132 1.00000
187 -3.1113 1.00000
188 -3.1073 1.00000
189 -3.0995 1.00000
190 -3.0953 1.00000
191 -3.0913 1.00000
192 -3.0891 1.00000
193 -3.0818 1.00000
194 -3.0778 1.00000
195 -3.0710 1.00000
196 -2.9936 1.00000
197 -2.9905 1.00000
198 -2.9856 1.00000
199 -2.9789 1.00000
200 -2.9770 1.00000
201 -2.9719 1.00000
202 -2.9460 1.00000
203 -2.9333 1.00000
204 -2.9273 1.00000
205 -2.9086 1.00000
206 -2.9004 1.00000
207 -2.8917 1.00000
208 -2.8580 1.00000
209 -2.8266 1.00000
210 -2.8238 1.00000
211 -2.8196 1.00000
212 -2.8050 1.00000
213 -2.8036 1.00000
214 -2.7925 1.00000
215 -2.7862 1.00000
216 -2.7789 1.00000
217 -2.7075 1.00000
218 -2.6591 1.00000
219 -2.4135 1.00000
220 -2.4107 1.00000
221 -2.4075 1.00000
222 -2.4028 1.00000
223 -2.3969 1.00000
224 -2.3940 1.00000
225 -2.3568 1.00000
226 -2.3540 1.00000
227 -2.3499 1.00000
228 -2.3462 1.00000
229 -2.3450 1.00000
230 -2.3370 1.00000
231 -2.2876 1.00000
232 -2.2817 1.00000
233 -2.2767 1.00000
234 -2.2299 1.00000
235 -2.2195 1.00000
236 -2.2070 1.00000
237 -2.1434 1.00000
238 -2.1415 1.00000
239 -2.1377 1.00000
240 -2.1308 1.00000
241 -2.1287 1.00000
242 -2.1154 1.00000
243 -2.0670 1.00000
244 -2.0645 1.00000
245 -2.0600 1.00000
246 -2.0567 1.00000
247 -2.0211 1.00000
248 -1.9571 1.00000
249 -1.7790 1.00000
250 -1.7686 1.00000
251 -1.7656 1.00000
252 -1.7465 1.00000
253 -1.7433 1.00000
254 -1.7387 1.00000
255 -1.7020 1.00000
256 -1.6984 1.00000
257 -1.6962 1.00000
258 -1.6800 1.00000
259 -1.6774 1.00000
260 -1.6743 1.00000
261 -1.6697 1.00000
262 -1.6638 1.00000
263 -1.6434 1.00000
264 -1.6421 1.00000
265 -1.6370 1.00000
266 -1.6351 1.00000
267 -1.6291 1.00000
268 -1.6230 1.00000
269 -1.4790 1.00000
270 -1.4685 1.00000
271 -1.4676 1.00000
272 -1.4516 1.00000
273 -1.4471 1.00000
274 -1.4427 1.00000
275 -1.4190 1.00000
276 -1.4159 1.00000
277 -1.4008 1.00000
278 -1.3932 1.00000
279 -1.3840 1.00000
280 -1.3661 1.00000
281 -1.3500 1.00000
282 -1.3429 1.00000
283 -1.3402 1.00000
284 -1.3353 1.00000
285 -1.3074 1.00000
286 -1.3020 1.00000
287 -1.2764 1.00000
288 -1.2009 1.00000
289 -1.1929 1.00000
290 -1.1833 1.00000
291 -1.1779 1.00000
292 -1.1765 1.00000
293 -1.1692 1.00000
294 -1.1615 1.00000
295 -1.0772 1.00000
296 -1.0715 1.00000
297 -1.0655 1.00000
298 -0.8950 1.00000
299 -0.8905 1.00000
300 -0.8484 1.00000
301 -0.6854 1.00000
302 -0.6762 1.00000
303 -0.6675 1.00000
304 -0.6575 1.00000
305 -0.6543 1.00000
306 -0.6510 1.00000
307 -0.5992 1.00000
308 -0.5958 1.00000
309 -0.5631 1.00000
310 -0.4746 1.00000
311 -0.4646 1.00000
312 -0.4617 1.00000
313 -0.4555 1.00000
314 -0.4250 1.00000
315 -0.4002 1.00000
316 -0.3469 1.00000
317 -0.3320 1.00000
318 -0.2965 1.00001
319 -0.2636 1.00039
320 -0.2614 1.00048
321 -0.2562 1.00079
322 -0.1535 0.88584
323 -0.1514 0.86309
324 -0.1078 0.19954
325 -0.1019 0.12937
326 -0.0958 0.06992
327 -0.0902 0.02831
328 -0.0864 0.00685
329 -0.0828 -0.00863
330 -0.0820 -0.01147
331 -0.0773 -0.02442
332 -0.0765 -0.02620
333 -0.0744 -0.02971
334 -0.0654 -0.03545
335 -0.0544 -0.02970
336 -0.0184 -0.00443
337 -0.0172 -0.00404
338 -0.0160 -0.00370
339 0.1090 -0.00000
340 0.1243 -0.00000
341 0.1285 -0.00000
342 0.1351 -0.00000
343 0.1556 -0.00000
344 0.1584 -0.00000
345 0.1594 -0.00000
346 0.1674 -0.00000
347 0.1734 -0.00000
348 0.1742 -0.00000
349 0.1752 -0.00000
350 0.1797 -0.00000
351 0.1834 -0.00000
352 0.2311 -0.00000
353 0.2808 -0.00000
354 0.4481 -0.00000
355 0.4556 -0.00000
356 0.4627 -0.00000
357 0.4895 -0.00000
358 0.4899 -0.00000
359 0.4909 -0.00000
360 0.5584 -0.00000
361 0.8085 -0.00000
362 0.8198 -0.00000
363 0.8292 -0.00000
364 0.8714 -0.00000
365 1.9414 0.00000
366 1.9437 0.00000
367 1.9463 0.00000
368 1.9481 0.00000
369 1.9496 0.00000
370 1.9502 0.00000
371 2.1862 0.00000
372 2.2051 0.00000
373 2.2236 0.00000
374 2.2387 0.00000
375 2.2574 0.00000
376 2.2686 0.00000
377 2.2740 0.00000
378 2.2785 0.00000
379 2.4075 0.00000
380 2.4632 0.00000
381 2.4707 0.00000
382 2.4771 0.00000
383 2.4819 0.00000
384 2.4973 0.00000
385 2.5169 0.00000
386 2.6099 0.00000
387 2.6165 0.00000
388 2.6325 0.00000
389 2.9498 0.00000
390 2.9526 0.00000
391 2.9620 0.00000
392 3.5404 0.00000
393 3.5646 0.00000
394 3.5783 0.00000
395 3.5887 0.00000
396 3.6309 0.00000
397 3.6678 0.00000
398 4.2623 0.00000
399 4.3823 0.00000
400 4.4309 0.00000
401 4.5366 0.00000
402 4.5527 0.00000
403 4.6340 0.00000
404 4.7493 0.00000
405 5.0245 0.00000
406 5.1971 0.00000
407 5.3268 0.00000
408 5.3367 0.00000
409 5.4014 0.00000
410 5.4187 0.00000
411 5.4431 0.00000
412 5.4790 0.00000
413 5.5109 0.00000
414 5.5456 0.00000
415 5.7456 0.00000
416 5.8477 0.00000
417 5.9207 0.00000
418 5.9329 0.00000
419 5.9485 0.00000
420 5.9720 0.00000
421 6.0349 0.00000
422 6.0914 0.00000
423 6.1143 0.00000
424 6.2972 0.00000
425 6.3224 0.00000
426 6.4045 0.00000
427 6.4215 0.00000
428 6.4591 0.00000
429 6.5342 0.00000
430 6.5492 0.00000
431 6.6403 0.00000
432 6.7513 0.00000
433 6.8127 0.00000
434 6.8384 0.00000
435 6.8677 0.00000
436 6.9401 0.00000
437 6.9818 0.00000
438 7.0948 0.00000
439 7.1490 0.00000
440 7.2087 0.00000
441 7.2561 0.00000
442 7.2609 0.00000
443 7.2913 0.00000
444 7.3309 0.00000
445 7.3603 0.00000
446 7.4467 0.00000
447 7.4620 0.00000
448 7.5134 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5523 1.00000
2 -21.9995 1.00000
3 -21.2116 1.00000
4 -21.1022 1.00000
5 -10.6361 1.00000
6 -9.7320 1.00000
7 -9.4689 1.00000
8 -9.0525 1.00000
9 -8.7887 1.00000
10 -8.1803 1.00000
11 -8.1762 1.00000
12 -8.1185 1.00000
13 -7.4846 1.00000
14 -7.2997 1.00000
15 -7.2874 1.00000
16 -7.2644 1.00000
17 -7.1582 1.00000
18 -7.0067 1.00000
19 -6.9648 1.00000
20 -6.9536 1.00000
21 -6.9498 1.00000
22 -6.9472 1.00000
23 -6.7799 1.00000
24 -6.7724 1.00000
25 -6.7620 1.00000
26 -6.7592 1.00000
27 -6.7169 1.00000
28 -6.6168 1.00000
29 -6.6136 1.00000
30 -6.5836 1.00000
31 -6.5576 1.00000
32 -6.5463 1.00000
33 -6.5207 1.00000
34 -6.4502 1.00000
35 -6.4373 1.00000
36 -6.4085 1.00000
37 -6.3335 1.00000
38 -6.3294 1.00000
39 -6.3220 1.00000
40 -6.2242 1.00000
41 -6.2138 1.00000
42 -6.2110 1.00000
43 -6.1851 1.00000
44 -6.1836 1.00000
45 -6.0798 1.00000
46 -6.0738 1.00000
47 -6.0625 1.00000
48 -6.0288 1.00000
49 -5.9802 1.00000
50 -5.9742 1.00000
51 -5.9003 1.00000
52 -5.8988 1.00000
53 -5.8827 1.00000
54 -5.8745 1.00000
55 -5.8588 1.00000
56 -5.8570 1.00000
57 -5.8397 1.00000
58 -5.8327 1.00000
59 -5.8188 1.00000
60 -5.8167 1.00000
61 -5.8105 1.00000
62 -5.8031 1.00000
63 -5.7932 1.00000
64 -5.7899 1.00000
65 -5.7254 1.00000
66 -5.7216 1.00000
67 -5.6503 1.00000
68 -5.6389 1.00000
69 -5.5860 1.00000
70 -5.5787 1.00000
71 -5.5502 1.00000
72 -5.4989 1.00000
73 -5.4713 1.00000
74 -5.4574 1.00000
75 -5.4539 1.00000
76 -5.3866 1.00000
77 -5.3837 1.00000
78 -5.3541 1.00000
79 -5.2695 1.00000
80 -5.2634 1.00000
81 -5.1609 1.00000
82 -5.1490 1.00000
83 -5.0920 1.00000
84 -5.0797 1.00000
85 -5.0507 1.00000
86 -5.0357 1.00000
87 -5.0244 1.00000
88 -4.9513 1.00000
89 -4.9378 1.00000
90 -4.9224 1.00000
91 -4.9086 1.00000
92 -4.8925 1.00000
93 -4.8670 1.00000
94 -4.8542 1.00000
95 -4.8428 1.00000
96 -4.8097 1.00000
97 -4.7735 1.00000
98 -4.7437 1.00000
99 -4.7314 1.00000
100 -4.6868 1.00000
101 -4.6748 1.00000
102 -4.6413 1.00000
103 -4.6360 1.00000
104 -4.6097 1.00000
105 -4.6025 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62125
E6 (eV) : -19.8865
E8 (eV) : -17.7348
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 385960.87390385175.04014************ -287.10216 114.43295 159.07899
Hartree396189.97839395552.11400************ -150.63064 100.00217 168.68551
E(xc) -2989.97782 -2990.50623 -3009.95890 -0.52748 0.05478 -0.14846
Local ************************800241.64803 415.07622 -209.66876 -328.71661
n-local 305.68186 306.31336 239.13973 -0.71926 -0.70435 -0.38487
augment 3335.91909 3336.01562 3452.67721 0.85560 -0.58435 -0.11778
Kinetic 9845.83950 9849.57826 10183.84239 22.83765 -4.27386 1.62780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59828 -39.53200 -26.58497 0.00875 -0.01127 -0.03661
-------------------------------------------------------------------------------------
Total -68.04133 -67.67170 -3.01242 -0.20132 -0.75268 -0.01204
in kB -35.24929 -35.05779 -1.56061 -0.10430 -0.38993 -0.00624
external pressure = -23.96 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.445E+00 -.503E+01 0.107E+04 0.452E+00 0.497E+01 -.107E+04 -.118E-01 0.534E-01 -.432E+00 0.907E-03 0.921E-03 0.256E-02
0.127E+01 -.860E+00 0.107E+04 -.130E+01 0.840E+00 -.107E+04 0.378E-01 0.290E-01 -.312E+00 -.589E-03 -.648E-03 0.234E-02
0.230E+01 -.352E+01 0.107E+04 -.233E+01 0.346E+01 -.106E+04 0.364E-01 0.558E-01 -.362E+00 0.566E-03 -.250E-03 0.289E-02
-.333E+01 0.256E+01 0.106E+04 0.329E+01 -.253E+01 -.106E+04 0.351E-01 -.200E-01 -.469E+00 0.842E-03 -.539E-03 0.297E-02
0.132E+00 0.134E+01 0.106E+04 -.155E+00 -.133E+01 -.106E+04 0.236E-01 -.169E-01 -.393E+00 -.851E-03 -.273E-03 0.346E-02
-.955E+00 0.475E+01 0.106E+04 0.881E+00 -.476E+01 -.106E+04 0.782E-01 0.173E-01 -.344E+00 -.213E-02 -.567E-03 0.306E-02
-.342E+00 -.171E+01 0.106E+04 0.355E+00 0.174E+01 -.106E+04 -.128E-01 -.317E-01 -.350E+00 0.167E-02 -.908E-04 0.339E-02
0.707E+01 0.160E+02 -.757E+03 -.717E+01 -.159E+02 0.757E+03 0.107E+00 -.870E-01 0.847E-01 -.264E-02 -.235E-02 0.612E-02
0.129E+02 -.999E+01 -.758E+03 -.129E+02 0.993E+01 0.758E+03 -.560E-02 0.797E-01 0.279E+00 -.824E-03 -.148E-02 0.577E-02
0.152E+02 0.103E+02 -.802E+03 -.149E+02 -.101E+02 0.803E+03 -.282E+00 -.152E+00 -.367E-01 0.539E-03 -.224E-02 0.652E-02
0.520E+01 -.511E+01 -.775E+03 -.521E+01 0.510E+01 0.775E+03 0.224E-01 0.132E-01 0.413E+00 0.501E-04 -.755E-03 0.625E-02
-.101E+01 0.153E+02 -.774E+03 0.105E+01 -.152E+02 0.774E+03 -.253E-01 -.233E-01 0.423E+00 -.234E-02 -.651E-03 0.668E-02
-.160E+01 -.225E+01 -.783E+03 0.162E+01 0.226E+01 0.782E+03 -.266E-01 -.478E-02 0.455E+00 -.116E-02 0.174E-02 0.602E-02
0.356E+01 0.984E+01 -.781E+03 -.358E+01 -.988E+01 0.781E+03 0.281E-01 0.594E-01 0.415E+00 -.828E-03 0.449E-03 0.630E-02
0.621E+01 -.652E+01 -.770E+03 -.616E+01 0.654E+01 0.770E+03 -.436E-01 -.102E-01 0.505E+00 -.779E-03 0.655E-03 0.634E-02
-.127E+02 -.861E+01 -.767E+03 0.127E+02 0.857E+01 0.767E+03 0.133E-01 0.508E-01 0.375E+00 0.900E-03 0.145E-02 0.607E-02
-.143E+02 0.119E+02 -.742E+03 0.143E+02 -.120E+02 0.741E+03 0.705E-02 0.969E-01 0.403E+00 -.221E-03 -.928E-03 0.664E-02
-.577E+01 -.136E+02 -.729E+03 0.580E+01 0.137E+02 0.729E+03 -.281E-01 -.388E-01 0.307E+00 -.108E-03 0.952E-03 0.541E-02
-.538E+01 0.474E+01 -.774E+03 0.543E+01 -.481E+01 0.774E+03 -.445E-01 0.773E-01 0.494E+00 0.228E-02 -.831E-03 0.710E-02
-.634E+01 -.108E+02 -.772E+03 0.632E+01 0.108E+02 0.772E+03 0.267E-01 -.256E-01 0.465E+00 0.789E-03 0.259E-02 0.585E-02
0.787E+00 0.667E+00 -.783E+03 -.807E+00 -.628E+00 0.783E+03 0.107E-01 -.349E-01 0.429E+00 0.223E-02 0.347E-03 0.701E-02
0.150E+01 -.155E+02 -.754E+03 -.157E+01 0.155E+02 0.754E+03 0.748E-01 -.773E-01 0.566E+00 0.116E-02 0.150E-02 0.615E-02
-.325E+01 0.506E+01 -.781E+03 0.326E+01 -.506E+01 0.780E+03 -.175E-01 0.645E-02 0.386E+00 0.948E-03 -.511E-03 0.715E-02
-.187E+02 0.332E+02 -.237E+04 0.188E+02 -.336E+02 0.237E+04 -.833E-01 0.379E+00 0.259E+01 -.716E-03 -.103E-02 0.926E-02
0.139E+02 0.735E+02 -.258E+04 -.139E+02 -.739E+02 0.258E+04 -.166E-01 0.383E+00 0.966E+00 -.147E-02 -.569E-03 0.644E-02
0.656E+02 0.449E+02 -.248E+04 -.662E+02 -.453E+02 0.248E+04 0.551E+00 0.390E+00 0.237E+01 -.572E-03 -.217E-02 0.688E-02
-.269E+02 0.616E+02 -.259E+04 0.270E+02 -.617E+02 0.259E+04 -.585E-01 0.150E+00 0.580E+00 -.187E-03 -.614E-03 0.815E-02
0.132E+02 -.856E+02 -.249E+04 -.132E+02 0.862E+02 0.249E+04 -.102E+00 -.571E+00 0.827E+00 0.307E-03 0.367E-03 0.810E-02
0.602E+01 -.222E+02 -.262E+04 -.605E+01 0.223E+02 0.262E+04 0.227E-01 -.312E-01 0.841E+00 0.525E-03 0.134E-02 0.733E-02
0.458E+02 -.460E+02 -.257E+04 -.460E+02 0.463E+02 0.257E+04 0.184E+00 -.271E+00 0.752E+00 -.472E-03 -.385E-03 0.701E-02
0.356E+01 0.854E+01 -.263E+04 -.357E+01 -.858E+01 0.263E+04 0.121E-01 0.681E-01 0.920E+00 -.939E-03 0.120E-02 0.679E-02
0.255E+02 0.353E+02 -.263E+04 -.256E+02 -.355E+02 0.262E+04 0.690E-01 0.217E+00 0.105E+01 0.315E-03 -.488E-03 0.548E-02
0.263E+02 0.103E+02 -.261E+04 -.265E+02 -.104E+02 0.261E+04 0.229E+00 0.410E-01 0.104E+01 0.503E-03 -.160E-02 0.655E-02
-.126E+02 0.194E+02 -.263E+04 0.126E+02 -.194E+02 0.263E+04 0.417E-03 0.224E-01 0.899E+00 0.134E-02 -.412E-03 0.706E-02
-.634E+02 0.147E+02 -.256E+04 0.637E+02 -.147E+02 0.255E+04 -.255E+00 0.517E-02 0.625E+00 0.803E-03 -.496E-03 0.872E-02
-.750E+01 -.537E+01 -.263E+04 0.751E+01 0.537E+01 0.263E+04 -.850E-02 0.506E-02 0.921E+00 -.566E-03 0.181E-02 0.603E-02
-.446E+02 -.691E+02 -.255E+04 0.448E+02 0.692E+02 0.255E+04 -.168E+00 -.802E-01 0.265E+00 0.451E-03 0.112E-02 0.815E-02
-.204E+01 -.375E+02 -.262E+04 0.209E+01 0.375E+02 0.262E+04 -.558E-01 0.608E-02 0.887E+00 0.985E-03 0.186E-02 0.673E-02
-.171E+02 -.256E+02 -.262E+04 0.171E+02 0.256E+02 0.262E+04 0.191E-01 0.184E-01 0.920E+00 -.293E-03 0.289E-03 0.712E-02
-.593E+02 0.782E+02 -.291E+03 0.642E+02 -.842E+02 0.290E+03 -.499E+01 0.622E+01 0.560E+00 -.733E-04 0.184E-03 0.154E-02
-.516E+02 -.777E+02 -.281E+03 0.560E+02 0.849E+02 0.279E+03 -.416E+01 -.689E+01 0.167E+01 -.303E-04 -.205E-03 0.147E-02
-.447E+02 0.980E+01 -.308E+03 0.524E+02 -.107E+02 0.308E+03 -.776E+01 0.826E+00 -.450E+00 0.387E-03 -.609E-04 0.115E-02
0.321E+02 -.888E+02 -.312E+03 -.337E+02 0.964E+02 0.312E+03 0.153E+01 -.783E+01 -.117E+00 0.201E-03 -.481E-04 0.880E-03
-.657E+00 0.338E+02 -.176E+04 -.383E+02 -.361E+02 0.177E+04 0.389E+02 0.162E+01 -.103E+02 0.647E-03 -.215E-03 0.104E-01
0.153E+03 0.418E+02 -.187E+04 -.182E+03 -.746E+02 0.188E+04 0.291E+02 0.330E+02 -.505E+01 0.155E-02 -.419E-03 0.511E-02
-.307E+03 0.345E+02 -.145E+04 0.356E+03 -.353E+02 0.144E+04 -.484E+02 0.771E+00 0.990E+01 -.781E-02 -.272E-03 0.500E-02
0.153E+03 -.246E+03 -.147E+04 -.180E+03 0.289E+03 0.147E+04 0.268E+02 -.426E+02 0.853E+00 0.438E-02 -.697E-02 0.321E-02
0.813E+02 0.211E+03 -.153E+04 -.848E+02 -.217E+03 0.153E+04 0.393E+01 0.604E+01 -.240E+01 0.834E-03 0.835E-03 0.252E-02
-----------------------------------------------------------------------------------------------
-.353E+02 0.825E+01 0.533E+01 0.426E-13 -.114E-12 0.136E-11 0.353E+02 -.824E+01 -.561E+01 0.105E-03 -.704E-02 0.274E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04511 6.38516 29.04897 0.003469 0.000195 0.008044
9.66077 8.78326 29.04492 0.002976 -0.001033 0.012659
8.27705 6.38618 29.05022 -0.001759 -0.003228 -0.004984
6.88932 8.78576 29.04178 -0.000155 0.003216 0.004634
12.43318 3.98289 0.00465 0.000797 0.001441 0.015453
11.04669 1.58496 29.04877 0.004381 -0.000811 0.000705
9.66205 3.98303 29.04502 0.000828 -0.002194 0.006396
2.73287 1.58585 0.00624 -0.001490 -0.003774 0.017678
15.20302 8.78691 29.04280 -0.001601 -0.004193 0.001811
13.81608 6.38408 29.05130 0.004618 0.000507 0.008918
12.43229 8.78421 29.04446 0.000094 -0.000395 0.008970
5.50322 6.38573 29.04912 -0.005167 -0.003615 -0.003234
8.27690 1.58186 29.04741 -0.005085 -0.002013 0.003430
6.88926 3.98251 29.04750 -0.001683 -0.002213 0.003626
5.50145 1.58193 0.00286 0.006600 -0.000162 0.013521
4.11522 3.98238 0.00329 0.002743 0.000396 0.020751
12.43211 7.17996 2.29243 0.008118 0.004053 -0.006953
11.04917 4.78196 2.29372 0.008113 0.000785 -0.006915
9.66314 7.18170 2.29839 -0.000778 -0.001068 -0.018097
13.82349 4.77839 2.31012 -0.001241 0.009380 -0.013283
11.04602 9.58147 2.29320 0.006282 0.003455 -0.004548
4.12060 2.38694 2.31742 0.001397 -0.002578 -0.014872
8.27980 9.58411 2.29007 -0.002240 0.008088 -0.005414
12.44697 2.38756 2.30921 0.003500 0.006253 -0.001866
8.27760 4.78009 2.28615 -0.007283 0.004436 -0.012513
6.89172 7.18397 2.28690 -0.004073 0.000576 -0.018441
5.50277 4.77996 2.29413 0.008872 0.008088 -0.011068
15.20340 7.17943 2.28675 0.006199 0.002955 -0.015098
9.66551 2.38227 2.29359 -0.000393 0.004137 -0.010589
13.81876 9.58529 2.29168 -0.000433 -0.002511 -0.008893
6.88427 2.38241 2.29306 0.001905 0.009808 -0.006449
16.59415 9.58978 2.28523 0.001431 -0.004959 -0.006489
5.49488 3.18412 4.56869 0.007024 0.000307 0.008655
4.12110 5.57967 4.56035 -0.003817 0.015660 0.022905
2.75093 3.18882 4.60449 -0.001346 0.000028 0.015208
12.43075 5.57775 4.55634 0.006721 0.003677 0.022616
6.89037 0.78167 4.55386 0.006905 0.000716 0.006454
11.05084 7.97923 4.55229 0.001381 0.006193 0.015743
4.11676 0.77372 4.55974 0.005756 0.016277 0.024016
13.82327 7.98527 4.54195 -0.000425 0.009338 0.013938
9.66393 5.57227 4.55478 0.001900 0.014682 -0.003375
8.28096 3.17033 4.53721 -0.000618 0.014977 0.003702
6.89811 5.58783 4.53396 -0.001185 0.004459 0.000474
11.05750 3.17432 4.55271 -0.001678 0.006146 0.008244
8.27475 7.98489 4.54799 0.003539 -0.000101 0.002203
1.35250 0.78566 4.55421 -0.006260 0.005368 0.010885
5.50239 7.99521 4.52994 0.011096 -0.006455 0.014502
9.66683 0.78185 4.55389 -0.002569 0.008014 0.007791
6.89620 3.97320 6.78035 -0.023058 0.022511 0.014737
5.50203 1.55720 6.85598 0.010624 0.019857 -0.019531
4.09349 3.99411 6.92553 0.001879 -0.007202 -0.051254
8.28081 1.56568 6.86365 -0.008741 0.030215 -0.031820
5.51590 6.41210 6.81076 -0.001905 -0.007587 -0.008624
15.20710 8.78374 6.85469 -0.001204 0.008930 -0.034398
13.80394 6.40011 6.83967 0.010453 0.002320 -0.011391
12.43287 8.77570 6.85620 0.005817 0.022589 -0.025540
2.73008 1.56391 6.87177 -0.014417 -0.004975 -0.012738
12.41681 3.97768 6.86852 -0.018183 0.014490 -0.011778
11.04978 1.57353 6.86114 -0.008559 0.011971 -0.019398
9.67466 3.97380 6.85305 -0.014210 0.015520 -0.038936
9.66332 8.77365 6.85947 -0.001285 0.004885 -0.024054
8.29244 6.38716 6.85642 -0.010209 0.004885 -0.059003
6.89537 8.78066 6.85205 -0.002829 0.005131 -0.036064
11.04701 6.37718 6.86114 -0.014219 0.013223 -0.025559
7.73488 3.51798 9.26320 -0.115325 0.252266 -0.107083
7.61679 5.07905 9.13554 0.253171 0.248910 -0.107682
5.32052 4.39190 9.31109 -0.019588 -0.077327 0.063601
4.17092 5.44074 9.26729 -0.071149 -0.291305 -0.051553
7.10105 4.27186 9.33525 -0.057932 -0.671891 0.232093
4.33355 4.46778 9.25614 -0.016565 0.128042 -0.079562
8.74570 4.28994 11.70126 -0.193030 -0.025509 0.209868
6.59142 5.51430 11.96865 -0.159393 0.287857 0.137471
7.32254 4.27077 12.00407 0.404490 -0.140117 -0.032652
-----------------------------------------------------------------------------------
total drift: 0.000037 0.000655 -0.003176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4319727346 eV
energy without entropy= -455.4330910309 energy(sigma->0) = -455.43234550
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.201 7.791
6 0.376 0.213 7.204 7.792
7 0.375 0.214 7.202 7.791
8 0.376 0.214 7.201 7.791
9 0.374 0.213 7.204 7.791
10 0.375 0.213 7.202 7.791
11 0.375 0.213 7.203 7.790
12 0.375 0.213 7.203 7.791
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.203 7.791
15 0.375 0.214 7.202 7.790
16 0.376 0.213 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.197 7.835
20 0.365 0.272 7.197 7.835
21 0.365 0.272 7.197 7.834
22 0.366 0.273 7.197 7.835
23 0.365 0.273 7.197 7.835
24 0.365 0.272 7.199 7.836
25 0.365 0.273 7.197 7.836
26 0.366 0.274 7.197 7.836
27 0.365 0.273 7.198 7.836
28 0.364 0.272 7.199 7.836
29 0.366 0.273 7.195 7.834
30 0.365 0.272 7.196 7.833
31 0.364 0.272 7.200 7.837
32 0.365 0.273 7.195 7.833
33 0.366 0.275 7.194 7.835
34 0.365 0.272 7.199 7.836
35 0.365 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.364 0.271 7.199 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.271 7.198 7.834
42 0.366 0.274 7.196 7.837
43 0.367 0.275 7.198 7.839
44 0.365 0.272 7.199 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.835
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.837
49 0.368 0.227 7.208 7.804
50 0.374 0.212 7.211 7.796
51 0.352 0.223 7.186 7.760
52 0.375 0.214 7.207 7.797
53 0.377 0.217 7.216 7.810
54 0.376 0.216 7.200 7.792
55 0.378 0.217 7.209 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.206 7.792
58 0.375 0.214 7.205 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.207 7.800
61 0.377 0.216 7.199 7.792
62 0.378 0.217 7.210 7.805
63 0.376 0.217 7.199 7.792
64 0.377 0.216 7.200 7.793
65 1.147 0.617 0.344 2.107
66 1.159 0.639 0.354 2.151
67 1.151 0.678 0.344 2.173
68 1.160 0.615 0.343 2.118
69 0.147 0.642 0.000 0.789
70 0.148 0.637 0.000 0.785
71 0.155 0.622 0.000 0.778
72 0.155 0.624 0.000 0.779
73 0.521 0.697 0.112 1.330
--------------------------------------------------
tot 29.41 21.38 462.32 513.11
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 0.000 0.000 -0.000 -0.000
18 0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 0.000 0.000 -0.000 -0.000
21 0.000 0.000 -0.000 -0.000
22 0.000 0.000 -0.000 -0.000
23 0.000 0.000 -0.000 -0.000
24 0.000 0.000 -0.000 -0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 0.000 -0.000 -0.000
29 0.000 0.000 -0.000 -0.000
30 0.000 0.000 -0.000 -0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 -0.000 0.000 -0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 -0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6454.679
User time (sec): 5071.383
System time (sec): 1383.296
Elapsed time (sec): 6467.335
Maximum memory used (kb): 217500.
Average memory used (kb): N/A
Minor page faults: 223130
Major page faults: 0
Voluntary context switches: 4066